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DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are three shorter (2.13 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.13 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.22 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.15 Å) and three longer (2.17 Å) Cd–O bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.16 Å) and three longer (2.17 Å) Cd–O bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.16 Å) and one longer (2.18 Å) Cd–O bond lengths. In the twelfth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.22 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.93 Å) and three longer (1.97 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.30 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaAg5S6 by Materials Project

Ba2LaAg5S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent LaS6 octahedra, corners with three equivalent AgS4 tetrahedra, corners with two equivalent AgS4 trigonal pyramids, edges with three equivalent LaS6 octahedra, edges with two equivalent BaS7 pentagonal bipyramids, edges with three equivalent AgS4 tetrahedra, edges with three equivalent AgS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–S bond distances ranging from 3.22–3.32 Å. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 trigonal pyramids, edges with two equivalent LaS6 octahedra, edges with six equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS4 tetrahedra. There are two shorter (2.90 Å) and four longer (2.93 Å) La–S bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share a cornercorner with one LaS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with five equivalent AgS4 tetrahedra, corners with two equivalent AgS4 trigonal pyramids, edges with three equivalent BaS7 pentagonal bipyramids, and edges with two equivalent AgS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ag–S bond distances ranging from 2.60–2.91 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, edges with two equivalent LaS6 octahedra, and edges with three equivalent BaS7 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.59–2.74 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, one La3+, and three Ag1+ atoms to form a mixture of edge and corner-sharing SBa2LaAg3 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and five Ag1+ atoms. In the third S2- site, S2- is bonded to three equivalent Ba2+, two equivalent La3+, and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SBa3La2Ag octahedra. The corner-sharing octahedra tilt angles range from 0–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6S4N3Cl by Materials Project

La6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one N3- and five S2- atoms. The La–N bond length is 2.20 Å. There are a spread of La–S bond distances ranging from 2.96–3.06 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.48 Å. There are a spread of La–S bond distances ranging from 2.84–3.35 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.38 Å) and two longer (2.49 Å) La–N bond lengths. There are a spread of La–S bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.41 Å. Both La–S bond lengths are 2.79 Å. Both La–Cl bond lengths are 3.10 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both La–N bond lengths are 2.55 Å. There are two shorter (2.93 Å) and one longer (3.04 Å) La–S bond lengths. There are one shorter (3.09 Å) and one longer (3.38 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) La–N bond lengths. Both La–S bond lengths are 2.90 Å. Both La–Cl bond lengths are 3.07 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share a cornercorner with one SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with two equivalent NLa4 tetrahedra, an edgeedge with one SLa5 trigonal bipyramid, and an edgeedge with one SLa4 trigonal pyramid. The corner-sharing octahedral tilt angles are 42°. In the second N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with four equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, an edgeedge with one SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. In the third N3- site, N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one SLa4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one SLa6 octahedra, corners with six NLa4 tetrahedra, corners with two equivalent SLa4 trigonal pyramids, edges with two equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 21°. In the second S2- site, S2- is bonded to four La3+ atoms to form distorted SLa4 trigonal pyramids that share corners with three equivalent SLa6 octahedra, corners with four NLa4 tetrahedra, corners with two equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa4 trigonal pyramids, and edges with two NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. In the third S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with five NLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, corners with three equivalent SLa4 trigonal pyramids, edges with four equivalent SLa6 octahedra, edges with three NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six La3+ atoms. Cl1- is bonded in a 6-coordinate geometry to six La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17Mo4 by Materials Project

Al17Mo4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.90 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with four equivalent MoAl12 cuboctahedra, and faces with four equivalent AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.91 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Mo–Al bond distances ranging from 2.64–2.87 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. There are two shorter (2.71 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.71 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with five equivalent MoAl12 cuboctahedra, corners with five equivalent AlAl9Mo3 cuboctahedra, edges with two equivalent AlAl9Mo3 cuboctahedra, faces with three equivalent AlAl9Mo3 cuboctahedra, and faces with four equivalent MoAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to three Mo and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.80 Å. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to two Mo and five Al atoms. In the fourteenth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.67 Å) and one longer (2.83 Å) Al–Al bond lengths. In the fifteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four equivalent Al atoms. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to three Mo and six Al atoms. The Al–Al bond length is 2.80 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to three Mo and nine Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CrC3 by Materials Project

Sc2CrC3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven C4- atoms to form ScC7 pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids, corners with six CSc5CrC pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, edges with six equivalent CrC5 trigonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Sc–C bond distances ranging from 2.21–2.47 Å. In the second Sc3+ site, Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with two equivalent CSc4Cr2C pentagonal bipyramids, corners with six equivalent CrC5 trigonal bipyramids, edges with six ScC6 octahedra, edges with four equivalent ScC7 pentagonal bipyramids, and edges with two equivalent CrC5 trigonal bipyramids. There are four shorter (2.34 Å) and two longer (2.67 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with four equivalent CSc4Cr2C pentagonal bipyramids, corners with six equivalent ScC7 pentagonal bipyramids, edges with six ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and edges with four equivalent CrC5 trigonal bipyramids. There are two shorter (2.26 Å) and four longer (2.47 Å) Sc–C bond lengths. Cr6+ is bonded to five C4- atoms to form distorted CrC5 trigonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with three CSc5CrC pentagonal bipyramids, corners with four equivalent CrC5 trigonal bipyramids, edges with three ScC6 octahedra, and edges with six equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Cr–C bond distances ranging from 1.97–2.09 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four Sc3+ and two equivalent Cr6+ atoms to form CSc4Cr2 octahedra that share corners with three equivalent CSc4Cr2 octahedra, corners with four equivalent CSc4Cr2C pentagonal bipyramids, edges with three equivalent CSc4Cr2 octahedra, and edges with eight CSc5CrC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Sc3+, two equivalent Cr6+, and one C4- atom to form distorted CSc4Cr2C pentagonal bipyramids that share corners with three ScC6 octahedra, corners with four equivalent CSc4Cr2 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, corners with nine CSc4Cr2C pentagonal bipyramids, a cornercorner with one CrC5 trigonal bipyramid, edges with two equivalent CSc4Cr2 octahedra, edges with three CSc5CrC pentagonal bipyramids, and faces with three CSc5CrC pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. The C–C bond length is 1.47 Å. In the third C4- site, C4- is bonded to five Sc3+, one Cr6+, and one C4- atom to form distorted CSc5CrC pentagonal bipyramids that share corners with four equivalent ScC7 pentagonal bipyramids, corners with eight CSc5CrC pentagonal bipyramids, corners with two equivalent CrC5 trigonal bipyramids, edges with six equivalent CSc4Cr2 octahedra, edges with four CSc5CrC pentagonal bipyramids, and a faceface with one CSc4Cr2C pentagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al19Ni5 by Materials Project

Al19Ni5Y3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.11–3.35 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. There are one shorter (3.26 Å) and one longer (3.27 Å) Y–Ni bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.34 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.41 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.07–3.43 Å. In the sixth Y site, Y is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.27 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.41 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.58 Å. In the fourth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.78 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.77 Å. In the eighth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.50 Å. In the ninth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. In the tenth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.59 Å. There are thirty-eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.83 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. The Al–Al bond length is 3.16 Å. In the seventh Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.20 Å. In the ninth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–2.90 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.17 Å. In the twelfth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the thirteenth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.09 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the sixteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the seventeenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.78 Å. In the eighteenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths. In the twentieth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are two shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.69 Å. In the twenty-second Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Y, three Ni, and six Al atoms. The Al–Al bond length is 2.76 Å. In the twenty-fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. The Al–Al bond length is 2.88 Å. In the twenty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. The Al–Al bond length is 3.05 Å. In the twenty-sixth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the twenty-seventh Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. The Al–Al bond length is 3.18 Å. In the twenty-eighth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.83 Å. In the twenty-ninth Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the thirtieth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-first Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-third Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form a mixture of distorted face and corner-sharing AlY2Al8Ni2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the thirty-fourth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. In the thirty-fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. In the thirty-sixth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. In the thirty-eighth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb6S19 by Materials Project

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.42 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.22 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.14 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.52 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–S bond distances ranging from 2.65–3.14 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Bi–S bond distances ranging from 2.62–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.66–3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. In the eighth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.77–2.88 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventh S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourteenth S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixteenth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventeenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20Ta8O39 by Materials Project

Sr20Ta8O39 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 to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.19 Å. In the second 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 2.54–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the fourth 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 2.51–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, a faceface with one SrO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.19 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the seventh 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 2.57–2.90 Å. In the eighth 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 2.50–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sr–O bond distances ranging from 2.42–2.68 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the eleventh 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 2.56–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with three equivalent TaO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent TaO5 trigonal bipyramids, edges with two SrO7 hexagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Sr–O bond distances ranging from 2.41–2.66 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 2.55–2.82 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three equivalent SrO7 hexagonal pyramids, a cornercorner with one SrO6 pentagonal pyramid, edges with two SrO6 pentagonal pyramids, edges with two equivalent TaO5 trigonal bipyramids, a faceface with one TaO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.50–2.76 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 2.48–2.89 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, and corners with three equivalent TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Sr–O bond distances ranging from 2.41–2.63 Å. In the seventeenth 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 2.57–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Sr–O bond distances ranging from 2.38–2.68 Å. In the nineteenth 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 2.52–2.86 Å. In the twentieth 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 2.53–3.14 Å. There are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 2.05–2.08 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.01 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ta–O bond distances ranging from 2.00–2.05 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 pentagonal pyramids and edges with four SrO7 hexagonal pyramids. There are a spread of Ta–O bond distances ranging from 1.89–2.01 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–76°. There are a spread of Ta–O bond distances ranging from 1.90–2.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta+4.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Sr2+ and one Ta+4.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta+4.75+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta+4.75+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3YAl3B4O15 by Materials Project

Ca3YAl3B4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ca–O bond distances ranging from 2.19–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.17–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two AlO6 octahedra, corners with three CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–O bond distances ranging from 2.44–2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–O bond distances ranging from 2.18–2.51 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ca–O bond distances ranging from 2.17–2.47 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 2.45–2.64 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 2.44–2.70 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.15–2.40 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.58 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one YO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–O bond distances ranging from 1.84–2.09 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one CaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Al–O bond distances ranging from 1.82–2.17 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Y3+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+, two equivalent Al3+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Al3+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Ca2+, one Y3+, and two Al3+ atoms to form distorted corner-sharing OCaYAl2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Al3+, and one B3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sr4La3Ti10O30 by Materials Project

Na3Sr4La3Ti10O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–3.02 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.55–3.00 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.98 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.01 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one NaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.09 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.48–3.09 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.02 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, two La3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li3La5O12 by Materials Project

Li3Sr3La5O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent LiO4 tetrahedra and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.97 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent LaO7 pentagonal bipyramids, edges with two equivalent LaO7 pentagonal bipyramids, edges with four LiO4 tetrahedra, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. There are five inequivalent La3+ sites. In the first 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 2.38–2.68 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 2.29–2.78 Å. In the third 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 2.37–2.63 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with four LiO4 tetrahedra, and faces with two equivalent LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth 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 2.36–2.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three La3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share corners with two equivalent OSrLa3 tetrahedra and edges with two equivalent OSr4LiLa octahedra. In the third O2- site, O2- is bonded to one Li1+, four Sr2+, and one La3+ atom to form distorted OSr4LiLa octahedra that share edges with two equivalent OSr4LiLa octahedra and edges with two equivalent OSrLa3 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one La3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four La3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and three La3+ atoms to form distorted edge-sharing OSr2LiLa3 octahedra. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co2Sb3O16 by Materials Project

Li4Cr3Co2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four SbO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–O bond distances ranging from 2.03–2.37 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.49 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom to form distorted OLiCrCoSb trigonal pyramids that share corners with five OLiCrCoSb tetrahedra, corners with three OLiCrSb2 trigonal pyramids, an edgeedge with one OLiCrSb2 tetrahedra, and an edgeedge with one OLiCrCoSb trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with two equivalent OLiCr2Sb tetrahedra, corners with three OLiCrSb2 trigonal pyramids, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with five OLiCrCoSb tetrahedra and an edgeedge with one OLiCr2Co tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb tetrahedra that share corners with two equivalent OLiCr2Co tetrahedra and corners with five OLiCrCoSb trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Sb5+ atoms to form distorted OLiCrSb2 tetrahedra that share corners with four equivalent OLiCrCoSb tetrahedra, corners with three equivalent OLiCrSb2 trigonal pyramids, and edges with two equivalent OLiCrCoSb trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom to form distorted OLiCrCoSb tetrahedra that share corners with three OLiCrCoSb tetrahedra, corners with four OLiCrCoSb trigonal pyramids, an edgeedge with one OLiCrCoSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Sb5+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiCr2Co tetrahedra, corners with four equivalent OLiCrCoSb trigonal pyramids, and edges with two equivalent OLiCrCoSb tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Co2+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Co2+, and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeBO4 by Materials Project

MnFeBO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mn–O bond distances ranging from 2.00–2.25 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.24 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of corner and edge-sharing OMnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMnFe3 tetrahedra. In the ninth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with two equivalent OMn2FeB tetrahedra, corners with two equivalent OMnFe3 trigonal pyramids, and edges with two equivalent OMnFe3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Fe3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent Mn2+, one Fe3+, and one B3+ atom to form distorted corner-sharing OMn2FeB tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Fe3+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Mn2+ and three Fe3+ atoms to form OMnFe3 tetrahedra that share corners with three OMn2FeB tetrahedra and edges with two equivalent OMnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Y2O5 by Materials Project

Eu2Y2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the second Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. In the third Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.36–2.47 Å. In the fourth Eu2+ site, Eu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing EuO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.35–2.46 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.83 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.82 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEu2Y2 tetrahedra. In the third O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. In the fourth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra. In the seventh O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. In the eighth O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEu2Y2 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the ninth O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. In the tenth O2- site, O2- is bonded to two Eu2+ and two equivalent Y3+ atoms to form distorted OEu2Y2 tetrahedra that share corners with two equivalent OEu4Y2 octahedra, corners with eight OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with two OEuY3 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. In the eleventh O2- site, O2- is bonded to one Eu2+ and three Y3+ atoms to form distorted OEuY3 tetrahedra that share a cornercorner with one OEu4Y2 octahedra, corners with twelve OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and an edgeedge with one OEu2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the twelfth O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Y3+ atoms to form OEu4Y2 octahedra that share corners with six OEuY3 tetrahedra, edges with two equivalent OEu4Y2 octahedra, and edges with eight OEuY3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnSn3(PO4)4 by Materials Project

Li4MnSn3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SnO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.62 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one SnO6 pentagonal pyramid, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent SnO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–74°. There are a spread of Mn–O bond distances ranging from 2.15–2.34 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.35–2.79 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–78°. There are a spread of Sn–O bond distances ranging from 2.33–2.73 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.63 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 two equivalent LiO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, corners with two equivalent MnO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one SnO6 pentagonal pyramid, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, corners with two equivalent SnO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co2Sn3O16 by Materials Project

Li4Cr3Co2Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four SnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.77–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.79–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four CrO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.03 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Sn4+ atoms to form distorted OLiCrSn2 tetrahedra that share corners with two equivalent OLiCrCoSn tetrahedra and a cornercorner with one OLiCr2Co trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with four OLiCrCoSn tetrahedra, corners with three equivalent OLiCr2Sn trigonal pyramids, and an edgeedge with one OLiCr2Co trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with two equivalent OLiCrSn2 tetrahedra and corners with two OLiCr2Co trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Co2+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with five OLiCrSn2 tetrahedra, corners with two equivalent OLiCr2Sn trigonal pyramids, and an edgeedge with one OLiCr2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom to form distorted OLiCrCoSn tetrahedra that share corners with three OLiCr2Sn tetrahedra, a cornercorner with one OLiCr2Co trigonal pyramid, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCr2Sn trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn trigonal pyramids that share corners with four OLiCr2Sn tetrahedra, corners with two equivalent OLiCr2Co trigonal pyramids, and edges with two OLiCr2Co tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCr2Sn tetrahedra, corners with two equivalent OLiCr2Co trigonal pyramids, an edgeedge with one OLiCrCoSn tetrahedra, and an edgeedge with one OLiCr2Sn trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Co2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Co3Sn3O16 by Materials Project

Li4Mn2Co3Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.75–2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.25 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two Sn4+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with two equivalent OLiMnCoSn tetrahedra and a cornercorner with one OLiMnCo2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Co+2.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with four OLiMnCoSn tetrahedra, corners with three equivalent OLiCo2Sn trigonal pyramids, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with two equivalent OLiCoSn2 tetrahedra and corners with two OLiMnCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiCoSn2 tetrahedra, corners with two equivalent OLiCo2Sn trigonal pyramids, and an edgeedge with one OLiCo2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with three OLiCo2Sn tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, an edgeedge with one OLiMnCo2 tetrahedra, and an edgeedge with one OLiCo2Sn trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co+2.33+, and one Sn4+ atom to form distorted OLiCo2Sn trigonal pyramids that share corners with four OLiCo2Sn tetrahedra, corners with two equivalent OLiMnCo2 trigonal pyramids, and edges with two OLiMnCo2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Co+2.33+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with three OLiCo2Sn tetrahedra, corners with two equivalent OLiMnCo2 trigonal pyramids, an edgeedge with one OLiMnCoSn tetrahedra, and an edgeedge with one OLiCo2Sn trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe13Si2(SbO14)2 by Materials Project

Y4Fe13Si2(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two equivalent YO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Y–O bond distances ranging from 2.09–2.50 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, a cornercorner with one YO5 trigonal bipyramid, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO5 trigonal bipyramids, corners with four equivalent YO5 trigonal bipyramids, edges with three FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.45 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.18–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–65°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Sb+1.50- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe3+ atoms to form OYFe3 tetrahedra that share corners with five OY3Fe tetrahedra and edges with two OYFe3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OY3Fe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Y3+, two equivalent Fe3+, and one Sb+1.50- atom to form distorted OYFe2Sb tetrahedra that share corners with nine OYFe3 tetrahedra and edges with two equivalent OYFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Fe3+ and one Sb+1.50- atom to form distorted OFe3Sb tetrahedra that share corners with six OYFe3 tetrahedra and an edgeedge with one OFe3Sb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sb+1.50- atom.

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