Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “57”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn14Sb13 by Materials Project

Mn14Sb13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.82 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.78 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two equivalent MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.76 Å) and two longer (2.79 Å) Mn–Sb bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.83 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form distorted MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.15- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, corners with two equivalent MnSb5 trigonal bipyramids, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.68–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to five Sb+2.15- atoms to form a mixture of face and corner-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (2.53 Å) and two longer (2.71 Å) Mn–Sb bond lengths. There are seven inequivalent Sb+2.15- sites. In the first Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the second Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.15- site, Sb+2.15- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the seventh Sb+2.15- site, Sb+2.15- is bonded in a 6-coordinate geometry to six Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.11–3.26 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Ba–O bond lengths. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.35–2.53 Å. The Sm–O bond length is 2.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–2.79 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.59 Å. The Sm–O bond length is 2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.44–2.85 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.67 Å. The Sm–O bond length is 2.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Al–N bond distances ranging from 1.84–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Al–N bond distances ranging from 1.83–1.94 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–N bond distances ranging from 1.72–1.96 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.73–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–N bond distances ranging from 1.73–1.92 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–N bond distances ranging from 1.71–1.94 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–N bond distances ranging from 1.72–1.95 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Si–N bond distances ranging from 1.73–1.94 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to one Sm3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NSmAlSi2 tetrahedra. In the eighth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the ninth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sm3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSmAl2Si tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one Sm3+, two Al3+, and one Si4+ atom to form corner-sharing NSmAl2Si tetrahedra. In the eighteenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the nineteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with six NSm2AlSi tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Sb26 by Materials Project

Mn27Sb26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.84 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.75 Å) and five longer (2.76 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the sixth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.75 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.76 Å. In the eighth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Sb bond distances ranging from 2.64–2.76 Å. In the ninth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–Sb bond distances ranging from 2.63–2.75 Å. In the tenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and five longer (2.75 Å) Mn–Sb bond lengths. In the eleventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.74 Å) and two longer (2.76 Å) Mn–Sb bond lengths. In the twelfth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.78 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.82 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–Sb bond distances ranging from 2.66–2.76 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–Sb bond distances ranging from 2.65–2.76 Å. In the twentieth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–Sb bond distances ranging from 2.75–2.77 Å. In the twenty-first Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.77 Å. In the twenty-second Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, a cornercorner with one MnSb5 trigonal bipyramid, edges with six MnSb6 octahedra, and faces with two MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–Sb bond distances ranging from 2.74–2.77 Å. In the twenty-third Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.74 Å) and four longer (2.75 Å) Mn–Sb bond lengths. In the twenty-fourth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–Sb bond distances ranging from 2.72–2.85 Å. In the twenty-fifth Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.82 Å. In the twenty-sixth Mn2+ site, Mn2+ is bonded to five Sb+2.08- atoms to form a mixture of corner and face-sharing MnSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mn–Sb bond distances ranging from 2.52–2.73 Å. In the twenty-seventh Mn2+ site, Mn2+ is bonded to six Sb+2.08- atoms to form MnSb6 octahedra that share corners with twelve MnSb6 octahedra, edges with six MnSb6 octahedra, faces with two MnSb6 octahedra, and a faceface with one MnSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–Sb bond distances ranging from 2.73–2.83 Å. There are twenty-six inequivalent Sb+2.08- sites. In the first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the third Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the ninth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the tenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eleventh Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twelfth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the thirteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fourteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the fifteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the sixteenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the seventeenth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the eighteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the nineteenth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twentieth Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-first Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-second Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-third Sb+2.08- site, Sb+2.08- is bonded in a 7-coordinate geometry to seven Mn2+ atoms. In the twenty-fourth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-fifth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the twenty-sixth Sb+2.08- site, Sb+2.08- is bonded in a 6-coordinate geometry to si

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Cu4Sn15S32 by Materials Project

Cu4Sn15S32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.27 Å) and one longer (2.67 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten SnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eleven SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are one shorter (2.31 Å) and three longer (2.33 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.32 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–S bond lengths. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve SnS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Cu–S bond distances ranging from 2.34–2.36 Å. There are twenty-two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with four SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.66 Å. In the fourth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.68 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.58–2.66 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.43–2.83 Å. In the seventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.65 Å. In the eighth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the tenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.67 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are three shorter (2.59 Å) and three longer (2.65 Å) Sn–S bond lengths. In the thirteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the fifteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. In the eighteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.59–2.64 Å. In the nineteenth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.66 Å. In the twentieth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.47–2.75 Å. In the twenty-first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three CuS4 tetrahedra and edges with five SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.75 Å. In the twenty-second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.54–2.68 Å. There are forty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to one Cu1+ and three Sn4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the ninth S2- site, S2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Cu1+ and two equivalent Sn4+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the twenty-second S2- site, S2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.32 Å. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.31 Å. In the thirty-ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. In the fortieth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Sn4+ atoms. The S–Cu bond length is 2.32 Å. In the forty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the forty-fourth S2- site, S2- is bonded in a distorted

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Ce14Gd18O55 by Materials Project

Gd18Ce14O55 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Gd sites. In the first Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.20–2.38 Å. In the second Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.28–2.48 Å. In the third Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, edges with two GdO7 hexagonal pyramids, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Gd–O bond distances ranging from 2.22–2.40 Å. In the fourth Gd site, Gd is bonded to five O atoms to form distorted GdO5 trigonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with three GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Gd–O bond distances ranging from 2.15–2.34 Å. In the fifth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two GdO6 octahedra, edges with two GdO7 hexagonal pyramids, an edgeedge with one CeO6 octahedra, and an edgeedge with one GdO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Gd–O bond distances ranging from 2.26–2.52 Å. In the sixth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, corners with two GdO7 pentagonal bipyramids, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and edges with two GdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Gd–O bond distances ranging from 2.24–2.39 Å. In the seventh Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, edges with two GdO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Gd–O bond distances ranging from 2.31–2.54 Å. In the eighth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Gd–O bond distances ranging from 2.31–2.47 Å. In the ninth Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.50 Å. In the tenth Gd site, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.44 Å. In the eleventh Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two GdO7 hexagonal pyramids, a cornercorner with one CeO6 octahedra, and edges with two GdO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Gd–O bond distances ranging from 2.33–2.45 Å. In the twelfth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Gd–O bond distances ranging from 2.31–2.48 Å. In the thirteenth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO6 octahedra, a cornercorner with one GdO6 pentagonal pyramid, a cornercorner with one GdO5 trigonal bipyramid, edges with two GdO7 hexagonal pyramids, an edgeedge with one GdO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Gd–O bond distances ranging from 2.31–2.46 Å. In the fourteenth Gd site, Gd is bonded to seven O atoms to form distorted GdO7 hexagonal pyramids that share corners with two GdO6 octahedra, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one GdO6 octahedra, an edgeedge with one CeO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Gd–O bond distances ranging from 2.31–2.48 Å. In the fifteenth Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.44 Å. In the sixteenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, and edges with three GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 Å. In the seventeenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one CeO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO5 trigonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Gd–O bond distances ranging from 2.25–2.40 Å. In the eighteenth Gd site, Gd is bonded to six O atoms to form distorted GdO6 pentagonal pyramids that share corners with two GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, an edgeedge with one CeO6 octahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–O bond distances ranging from 2.23–2.40 Å. There are fourteen inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.68 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.72 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.51 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.59 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.60 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 2.19–2.35 Å. In the seventh Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.45 Å. In the eighth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.56 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with two GdO7 hexagonal pyramids, a cornercorner with one GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GdO5 trigonal bipyramid, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ce–O bond distances ranging from 2.18–2.34 Å. In the tenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.49 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 2.21–2.33 Å. In the twelfth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.60 Å. In the thirteenth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.54 Å. In the fourteenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, corners with two GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ce–O bond distances ranging from 2.23–2.33 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded to three Gd and one Ce atom to form OCeGd3 tetrahedra that share corners with thirteen OCeGd3 tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, edges with four OCe2Gd2 tetrahedra, and an edgeedge with one OCeGd3 trigonal pyramid. In the second O site, O is bonded to three Gd and one Ce atom to form a mixture of edge and corner-sharing OCeGd3 tetrahedra. In the third O site, O is bonded to three Gd and one Ce atom to form a mixture of distorted edge and corner-sharing OCeGd3 trigonal pyramids. In the fourth O site, O is bonded to two Gd and two Ce atoms to form OCe2Gd2 tetrahedra that share corners with thirteen OCe2Gd2 tetrahedra, corners with two OCeGd3 trigonal pyramids, and edges with four OCeGd3 tetrahedra. In the fifth O site, O is bonded to three Gd and one Ce atom to form a mixture of distorted edge and corner-sharing OCeGd3 trigonal pyramids. In the sixth O site, O is bonded to two Gd and two Ce atoms to form OCe2Gd2 tetrahedra that share corners with thirteen OCe3Gd tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, and edges with five OCe2Gd2 tetrahedra. In the seventh O site, O is bonded to three Gd and one Ce atom to form a mixture of edge and corner-sharing OCeGd3 tetrahedra. In the eighth O site, O is bonded to three Gd and one Ce atom to form OCeGd3 tetrahedra that share corners with thirteen OCe2Gd2 tetrahedra, a cornercorner with one OCeGd3 trigonal pyramid, and edges with five OCe2Gd2 tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Fe14Cu11S27 by Materials Project

Ba6Fe14Cu11S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.32 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.34 Å. There are fourteen inequivalent Fe+2.21+ sites. In the first Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the third Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fourth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.36 Å. In the fifth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.31–2.37 Å. In the sixth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. In the seventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.37 Å. In the eighth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.36 Å. In the ninth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–S bond distances ranging from 2.33–2.36 Å. In the tenth Fe+2.21+ site, Fe+2.21+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eleven CuS4 tetrahedra and corners with thirteen FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.42 Å. In the eleventh Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.30–2.35 Å. In the twelfth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. In the thirteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two FeS4 tetrahedra, corners with three CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the fourteenth Fe+2.21+ site, Fe+2.21+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one FeS4 tetrahedra, corners with four CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are eleven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, and edges with three FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.39 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, a cornercorner with one CuS4 tetrahedra, corners with four FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.28–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with two CuS4 tetrahedra, corners with three FeS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form face-sharing SBa6 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Ba2+, two Fe+2.21+, and two Cu1+ atoms. In the third S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one Cu1+ atom to form distorted SBa3Fe2Cu octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe3 octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. In the fourth S2- site, S2- is bonded to three Ba2+ and three Fe+2.21+ atoms to form distorted SBa3Fe3 octahedra that share corners with three SBa3Fe2Cu octahedra, edges with three SBa3Fe2Cu octahedra, and a faceface with one SBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the fifth S2- site, S2- is bonded to three Ba2+, two Fe+2.21+, and one C

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mn7(PbO5)3 by Materials Project

Pb3Mn7O15 is Marcasite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 2.01–2.25 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the ninth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.82 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.58 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3P3O11 by Materials Project

LiFe3P3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–74°. There are a spread of Fe–O bond distances ranging from 2.04–2.43 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Co5(P2O7)4 by Materials Project

Li6Co5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the fifth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.67 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.31 Å. In the third 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 2.00–2.51 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.21 Å. In the fifth 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 1.98–2.55 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.12 Å. There are a spread of Mg–O bond distances ranging from 1.95–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. H is bonded in a 2-coordinate geometry to one Mg and two O atoms. There is one shorter (1.06 Å) and one longer (1.56 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to three Mg, one Si, and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.25 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.03 Å. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mg–O bond distances ranging from 2.07–2.46 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.62–1.78 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. H is bonded in a single-bond geometry to one Mg and two O atoms. There is one shorter (1.02 Å) and one longer (1.73 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the second O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twentieth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a 5-coordinate geometry to three Mg, one Si, and one H atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Ba14Pd3Ir8O33 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.15 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.35 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.12 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.15 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.38 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.13 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.95 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.01 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.94 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.08 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.28 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.07 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.17 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.09 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.97–2.12 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.97–2.12 Å. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.16 Å. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.96–2.12 Å. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.14 Å. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.03–2.08 Å. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.16–2.48 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.06–2.10 Å. In the fourth Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.08–2.10 Å. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.15–2.51 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the third O2- site, O2- is bonded to four Ba2+ and one Ir4+ atom to form distorted OBa4Ir square pyramids that share corners with five OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 6–59°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Ir4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4Ir square pyramids. The corner-sharing octahedra tilt angles range from 8–58°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 28–55°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, a cornercorner with one OBa4Ir square pyramid, and faces with two OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with two OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 36–42°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with four OBa4Ir2 octahedra, corners with two equivalent OBa4Ir square pyramids, and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the thirtieth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with three OBa4Ir2 octahedra, corners with two equivalent OBa4Ir square pyramids, an edgeedge with one OBa4Ir2 octahedra, and a faceface with one OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 33–58°. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the thirty-second O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. In the thirty-third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with two OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, an edgeedge with one OBa4Ir square pyramid, faces with two OBa4Ir2 octahedra, and a faceface with one OBa4Ir square pyramid. The corner-sharing octahedra tilt angles range from 28–57°. In the thirty-fourth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Hf–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.11 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.17 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.22 Å. The Hf–O bond length is 2.29 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN5O octahedra, a cornercorner with one HfN4O2 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.22 Å) and one longer (2.29 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Hf–N bond distances ranging from 2.13–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.18 Å. In the eighth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Hf–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.13 Å) and one longer (2.21 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.15 Å) and one longer (2.19 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.20 Å. There are one shorter (2.23 Å) and one longer (2.31 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.22 Å. The Hf–O bond length is 2.29 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Hf–N bond distances ranging from 2.11–2.29 Å. There are one shorter (2.13 Å) and one longer (2.24 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are a spread of Hf–O bond distances ranging from 2.15–2.25 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN5O octahedra, and an edgeedge with one HfN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.09–2.15 Å. There are one shorter (2.29 Å) and one longer (2.32 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Hf–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with nine NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OH

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O6 by Materials Project

ZrTi2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zr–O bond distances ranging from 2.04–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with eight TiO6 octahedra and edges with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six ZrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrCo3O8 by Materials Project

Li2CrCo3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.93 Å) and three longer (1.96 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the sixth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the seventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There is five shorter (1.92 Å) and one longer (1.93 Å) Co–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with three OLiCrCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with six OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with two OLiCrCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with two OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCrCo2 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiPO4 by Materials Project

LiNiPO4 is Ilmenite-derived structured and crystallizes in the monoclinic P2_1 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 LiO6 octahedra that share corners with four NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two NiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ni–O bond distances ranging from 2.06–2.17 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ni–O bond distances ranging from 2.06–2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HO4 by Materials Project

Mn2O4H crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. 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 four LiO6 octahedra, corners with four FeO6 octahedra, 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 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, 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 53–68°. There are a spread of Mn–O bond distances ranging from 2.15–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, 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 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.29 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, 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 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, 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 53–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, 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 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, 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 51–69°. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, 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 51–68°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, 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 51–69°. There are a spread of Co–O bond distances ranging from 2.10–2.24 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, 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 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.24 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗