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Materials Data on Lu4V5B18 by Materials Project

Lu4V5B18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eighth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the tenth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.72 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. In the fourteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.51 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.46–2.51 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. There are twenty inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the third V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the fourth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the fifth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the sixth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the seventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.30 Å. In the eighth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the ninth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the tenth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the eleventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the twelfth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the thirteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.41–2.44 Å. In the fourteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are two shorter (2.41 Å) and ten longer (2.43 Å) V–B bond lengths. In the fifteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the sixteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.45 Å. In the seventeenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the eighteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the nineteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. In the twentieth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. There are seventy-two inequivalent B+1.33- sites. In the first B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the third B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the fourth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the fifth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the sixth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the seventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.80–1.97 Å. In the eighth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.87 Å. In the ninth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.88 Å. In the tenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the eleventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the twelfth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.71 Å) and one longer (1.88 Å) B–B bond length. In the thirteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fourteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fifteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is two shorter (1.78 Å) and one longer (1.84 Å) B–B bond length. In the sixteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the seventeenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the eighteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the nineteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twentieth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-first B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-second B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-third B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the twenty-fourth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the twenty-fifth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa4Al10(SiO5)10 by Materials Project

SrCa4Al10(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.97 Å) Al–O bond length. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the sixteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventeenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Cu(Te2O5)6 by Materials Project

Mn5Cu(Te2O5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the third Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.46 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.46 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the seventh Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.26–2.46 Å. In the eighth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.27–2.45 Å. In the ninth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the tenth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.52 Å. In the eleventh Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.46 Å. In the twelfth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.47 Å. In the thirteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.52 Å. In the fourteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.52 Å) Mn–O bond lengths. In the fifteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.52 Å) Mn–O bond lengths. In the sixteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. In the seventeenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Mn2+ site, Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.46 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.61 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.55 Å) Cu–O bond lengths. There are thirty-one inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.28 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.29 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.27 Å. In the sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. In the seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the eighth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the ninth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the tenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the eleventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the twelfth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the thirteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the fourteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the fifteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the sixteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the seventeenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the eighteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the nineteenth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the twentieth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the twenty-first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the twenty-second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.28 Å. In the twenty-third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the twenty-fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the twenty-fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the twenty-sixth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.26 Å. In the twenty-seventh Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.27 Å. In the twenty-eighth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.28 Å. In the twenty-ninth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. In the thirtieth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.29 Å. In the thirty-first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.28 Å. There are one hundred and nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Cu bond length is 2.00 Å. The O–Te bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Te bond length is 1.92 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. There are one shorter (2.14 Å) and one longer (2.27 Å) O–Mn bond lengths. The O–Te bond length is 1.91 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Te bond length is 1.92 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. The O–Te bond length is 1.91 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. There are one shorter (2.14 Å) and one longer (2.27 Å) O–Mn bond lengths. The O–Te bond length is 1.91 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. The O–Cu bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+, one Cu2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. The O–Te bond length is 1.91 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one Te4+ atom. In the twenty

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Ga42O67 by Materials Project

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SiN3 by Materials Project

Li5SiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.23 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.36 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.45 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.15 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with six LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.08–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.23 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.10 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.20 Å) Li–N bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.30 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.11 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.10 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SiN4 tetrahedra, corners with four LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.29 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.30 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.23 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.26 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.04 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.28 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirtieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.33 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.27 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the thirty-third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.05–2.23 Å. In the thirty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.28 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.42 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.52 Å. In the thirty-ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.02 Å. In the fortieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.06 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.14 Å. In the forty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.30 Å. In the forty-third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.48 Å. In the forty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.23 Å. In the forty-fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.14 Å. In the forty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.29 Å. In the forty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.20 Å. In the forty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.39 Å. In the forty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that shar

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.69 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.68 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (3.02 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.92 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.85 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.72 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.05 Å. In the tenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.17 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.17 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.58 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.70 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.76 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmNi6(AgO10)2 by Materials Project

SmLa7Ni6(AgO10)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 81–89°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.43 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.43 Å. In the fourth Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.48 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.08 Å. In the fifth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–95°. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.47 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the fourteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.50 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the nineteenth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–94°. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.06 Å. In the twenty-second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the twenty-fourth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–93°. There are a spread of La–O bond distances ranging from 2.37–2.48 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.55 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.03 Å. In the twenty-eighth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. There are twenty-four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ni–O bond distances ranging from 2.02–2.26 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ni–O bond distances ranging from 2.03–2.24 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four AgO6 octahedra, corners with two NiO4 tetrahedra, and an edgeedge with one SmO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ni–O bond distances ranging from 2.00–2.32 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the seventh Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.17 Å. In the eighth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the ninth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.91–2.07 Å. In the tenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.94–2.07 Å. In the twelfth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ni–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fourteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two AgO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ni–O bond distances ranging from 1.93–2.10 Å. In the fifteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Si10N17ClO9 by Materials Project

Nd10Si10N17O9Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.53–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.54–2.85 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one NdN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.45–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.56 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.15 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.88 Å. The Nd–Cl bond length is 3.09 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.85 Å. The Nd–Cl bond length is 3.08 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. The Nd–Cl bond length is 3.11 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.85 Å. The Nd–Cl bond length is 3.10 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.13 Å. In the tenth Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.33–2.62 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.62 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.49–2.59 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.60 Å. There are a spread of Nd–O bond distances ranging from 2.48–2.85 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.60 Å. There are one shorter (2.66 Å) and one longer (2.68 Å) Nd–O bond lengths. In the fifteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.73 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.38–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.71 Å. In the seventeenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.69 Å. Both Nd–O bond lengths are 2.44 Å. In the eighteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.69 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Nd–O bond lengths. In the nineteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.63 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Nd–O bond lengths. In the twentieth Nd3+ site, Nd3+ is bonded to five N3- and two O2- atoms to form distorted NdN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one NdN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.41–2.62 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) Nd–O bond lengths. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.73 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the seventh N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share a cornercorner with one NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the eighth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the ninth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share corners with two NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4V2O7 by Materials Project

Na4V2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.73 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.89 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.77 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. In the sixteenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the nineteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. In the twenty-first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.05 Å. In the twenty-third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one VO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the twenty-eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO5 square pyramid, corners with five VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the twenty-ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.07 Å. In the thirtieth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the thirty-first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share a cornercorner with one NaO6 octahedra, corners with five VO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the thirty-second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.97 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 1.71–1.86 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–81°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–82°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. In the thirteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner w

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20B54O by Materials Project

Li20B54O is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.32–2.73 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to three B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.59–2.78 Å. The Li–O bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.28–2.71 Å. The Li–O bond length is 2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a single-bond geometry to one B+0.33- and one O2- atom. The Li–B bond length is 2.74 Å. The Li–O bond length is 1.91 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eighteen B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.51–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and twelve B+0.33- atoms. The Li–Li bond length is 2.39 Å. There are a spread of Li–B bond distances ranging from 2.24–2.71 Å. In the seventh Li1+ site, Li1+ is bonded in a 10-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.41–2.80 Å. In the eighth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.27–2.63 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to five B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.34–2.61 Å. The Li–O bond length is 2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one Li1+ and eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.33–2.40 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to eight B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.40–2.74 Å. The Li–O bond length is 2.20 Å. In the twelfth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.39–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+ and eighteen B+0.33- atoms. The Li–Li bond length is 2.58 Å. There are a spread of Li–B bond distances ranging from 2.39–2.88 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.46–2.63 Å. In the fifteenth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.24–2.29 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.23–2.42 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to six B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.37–2.73 Å. The Li–O bond length is 2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.36–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+, eight B+0.33-, and one O2- atom. There are a spread of Li–B bond distances ranging from 2.39–2.52 Å. The Li–O bond length is 2.14 Å. In the twentieth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form distorted edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.23–2.41 Å. There are fifty-four inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to one Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.79 Å. In the ninth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the tenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the thirteenth B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the fourteenth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the fifteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the sixteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the seventeenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eighteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the nineteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the twentieth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the twenty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the twenty-second B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) B–B bond length. In the twenty-third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the twenty-fourth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the twenty-fifth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the twenty-sixth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. Both B–B bond lengths are 1.76 Å. In the twenty-seventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the twenty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the twenty-ninth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the thirtieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.81 Å) B–B bond length. In the thirty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.79 Å) B–B bond length. In the thirty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the thirty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the thirty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the thirty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.69 Å. In the thirty-sixth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-seventh B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the thirty-ninth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.75 Å) B–B bond length. In the fortieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.74 Å. In the forty-first B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the forty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.77 Å. In the forty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the forty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.70

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Ni4P3 by Materials Project

Fe5Ni4P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.47–2.78 Å. There are one shorter (2.29 Å) and one longer (2.34 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.47–2.79 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.47–2.79 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.79 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.79 Å. There are one shorter (2.29 Å) and one longer (2.36 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.80 Å. There are one shorter (2.29 Å) and one longer (2.36 Å) Fe–P bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.77 Å. There are one shorter (2.26 Å) and one longer (2.38 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.80 Å. There are one shorter (2.28 Å) and one longer (2.36 Å) Fe–P bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.80 Å. There are one shorter (2.28 Å) and one longer (2.36 Å) Fe–P bond lengths. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.78 Å. There are one shorter (2.27 Å) and one longer (2.37 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.77 Å. There are one shorter (2.27 Å) and one longer (2.37 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.76 Å. There are one shorter (2.27 Å) and one longer (2.38 Å) Fe–P bond lengths. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.30 Å. In the fourteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.52–2.61 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.30 Å. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.53–2.59 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the seventeenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.60 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the eighteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.61 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the nineteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the twentieth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.52–2.61 Å. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. There are sixteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.33 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.61–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.19–2.35 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to seven Fe, three Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.35 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to eight Fe, two equivalent Ni, and three P atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to eight Fe, two equivalent Ni, and three P atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the thirteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.31 Å. In the fourteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.31 Å. In the fifteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.31 Å. In the sixteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.31 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to six Fe and three Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Fe and three Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to five Fe and four Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to five Fe and four Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to five Fe and four Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to five Fe and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaFe4(SiO3)8 by Materials Project

Na3CaFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.90 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.87 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. There are twelve inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the ninth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the tenth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eleventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the twelfth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg5Si8(HO8)3 by Materials Project

Na3Mg5Si8(HO8)3 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. There are fifteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Si–O bond distances ranging from 1.6

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al2Fe4O15 by Materials Project

Ca6Fe4Al2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. The O–Ca bond length is 2.66 Å. The O–Fe bond length is 1.98 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. The O–Ca bond length is 2.66 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted OCa4Fe2 octahedra that share a cornercorner with one OCa4Fe2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Fe2 octahedra, and a faceface with one OCa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. The O–Ca bond length is 2.63 Å. In the seventh O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with four OCa2AlFe tetrahedra and faces with three OCa4Fe2 octahedra. In the eighth O2- site, O2- is bonded to four Ca2+ and two Fe3+ atoms to form distorted corner-sharing OCa4Fe2 octahedra. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5B7S13 by Materials Project

Li5B7S13 is Chalcostibite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.01 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–2.91 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.12 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.06 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.05 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.14 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–3.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.02 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.05 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.76 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.77 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.12 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.75 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.76 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.18 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–3.19 Å. In the twentieth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–2.94 Å. There are twenty-eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.94 Å. In the fourth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.94 Å) B–S bond length. In the fifth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the sixth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the seventh B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the eighth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the ninth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the tenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the eleventh B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. In the twelfth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the thirteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the fourteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. In the fifteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the sixteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. In the seventeenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.95 Å. In the eighteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the nineteenth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the twentieth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the twenty-first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) B–S bond length. In the twenty-second B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) B–S bond length. In the twenty-third B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. In the twenty-fourth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.94 Å) B–S bond length. In the twenty-fifth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.94 Å. In the twenty-sixth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.88–1.94 Å. In the twenty-seventh B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the twenty-eighth B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.92–1.94 Å. There are fifty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and three B3+ atoms. In the ninth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the tenth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+ and two B3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirtieth S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the thirty-second S2- site, S2- is bonded to two Li1+ and two B3+ atoms to form distorted corner-sharing SLi2B2 trigonal pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two B3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Li

36 MATERIALS SCIENCE↗