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Materials Data on Mg5(AlSe4)2 by Materials Project

Mg5(AlSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, and an edgeedge with one AlSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.57–3.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.23 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–3.37 Å. In the fourth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe4 tetrahedra, and edges with two AlSe5 trigonal bipyramids. There are a spread of Mg–Se bond distances ranging from 2.56–3.09 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–2.87 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.63–2.73 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–2.83 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.65 Å. In the ninth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.53–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with four MgSe5 square pyramids, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and a faceface with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.56–2.87 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.69 Å. In the twelfth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.57–2.91 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.64 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.61–3.26 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.79 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.54–2.72 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–3.00 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.55–2.70 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.55–3.09 Å. In the twentieth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.50–2.79 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, edges with two MgSe5 square pyramids, and a faceface with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.52–2.67 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.39–2.51 Å. In the third Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.63–2.93 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two MgSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.39–2.46 Å. In the fifth Al3+ site, Al3+ is bonded to five Se2- atoms to form distorted AlSe5 trigonal bipyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.85 Å. In the sixth Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.43–2.66 Å. In the seventh Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, corners with two AlSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.51 Å. In the eighth Al3+ site, Al3+ is bonded to four Se2- atoms to form distorted AlSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.46 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mg2+, one Al3+, and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted SeMg3Al trigonal pyramids that share a cornercorner with one SeMg3Al tetrahedra and a cornercorner with one SeMg2Al2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Mg2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+, one Al3+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted corner-sharing SeMg3Al tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mg2+ and two Al3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one Al3+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirtieth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirty-first Se2- site, Se2- is bonded to two Mg2+ and two Al3+ atoms to form distorted corner-sharing SeMg2Al2 trigonal pyramids. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11MnS16 by Materials Project

Ce11MnS16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.23 Å. In the third Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.07 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.18 Å. In the fifth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.07 Å. In the sixth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.05 Å. Mn is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Mn–S bond distances ranging from 2.73–3.13 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Ce and one Mn atom to form a mixture of distorted edge, face, and corner-sharing SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–52°. In the fourth S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the sixth S site, S is bonded to six Ce atoms to form a mixture of distorted edge, face, and corner-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. In the seventh S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe5Mn octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eighth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19(Mn3As4)3 by Materials Project

Li19(Mn3As4)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.69 Å. There are two shorter (2.57 Å) and two longer (2.78 Å) Li–As bond lengths. In the third Li site, Li is bonded to one Mn and four As atoms to form a mixture of distorted corner and edge-sharing LiMnAs4 tetrahedra. The Li–Mn bond length is 3.01 Å. All Li–As bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.65 Å. There are two shorter (2.44 Å) and two longer (2.90 Å) Li–As bond lengths. In the fifth Li site, Li is bonded to two equivalent Li, one Mn, and four As atoms to form distorted LiLi2MnAs4 tetrahedra that share corners with six AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with ten LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.70 Å. The Li–Mn bond length is 2.92 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Li–As bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the seventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2MnAs4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the eighth Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with six LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with six LiLi2MnAs4 tetrahedra, and faces with five LiLi2As4 tetrahedra. Both Li–Li bond lengths are 2.66 Å. There are two shorter (2.57 Å) and two longer (2.72 Å) Li–As bond lengths. In the ninth Li site, Li is bonded to two equivalent Li, four equivalent Mn, and four As atoms to form distorted LiLi2Mn4As4 tetrahedra that share corners with six LiLi2Mn4As4 tetrahedra, edges with four equivalent AsLi10Mn2 cuboctahedra, edges with five LiLi2MnAs4 tetrahedra, faces with two equivalent AsLi10Mn2 cuboctahedra, and faces with four equivalent LiLi2Mn4As4 tetrahedra. Both Li–Li bond lengths are 2.69 Å. All Li–Mn bond lengths are 2.99 Å. There are two shorter (2.51 Å) and two longer (2.69 Å) Li–As bond lengths. In the tenth Li site, Li is bonded to one Mn and four As atoms to form distorted LiMnAs4 tetrahedra that share corners with two equivalent AsLi8Mn4 cuboctahedra, corners with four equivalent LiMnAs4 tetrahedra, and edges with four equivalent LiMnAs4 tetrahedra. The Li–Mn bond length is 3.02 Å. There are two shorter (2.67 Å) and two longer (2.68 Å) Li–As bond lengths. In the eleventh Li site, Li is bonded to two equivalent Li and four As atoms to form distorted LiLi2As4 tetrahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with eight LiLi2As4 tetrahedra, edges with two equivalent AsLi12 cuboctahedra, edges with seven LiLi2As4 tetrahedra, and faces with five LiLi2MnAs4 tetrahedra. Both Li–Li bond lengths are 2.73 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Li–As bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four As atoms. Both Li–Li bond lengths are 2.72 Å. There are two shorter (2.61 Å) and two longer (2.72 Å) Li–As bond lengths. In the thirteenth Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li, four equivalent Mn, and six As atoms. All Li–Mn bond lengths are 2.71 Å. There are a spread of Li–As bond distances ranging from 2.99–3.13 Å. In the fourteenth Li site, Li is bonded in a 9-coordinate geometry to four equivalent Li, four equivalent Mn, and five As atoms. All Li–Mn bond lengths are 2.80 Å. There are one shorter (2.81 Å) and four longer (3.02 Å) Li–As bond lengths. In the fifteenth Li site, Li is bonded in a 12-coordinate geometry to eight Li and five As atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Li–As bond lengths. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to six Li, two equivalent Mn, and five As atoms. Both Li–Mn bond lengths are 2.68 Å. There are four shorter (2.99 Å) and one longer (3.01 Å) Li–As bond lengths. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Li and four As atoms. There are two shorter (2.53 Å) and two longer (2.62 Å) Mn–As bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.56 Å) Mn–As bond lengths. In the fifth Mn site, Mn is bonded in a 11-coordinate geometry to seven Li and four As atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Mn–As bond lengths. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–As bond lengths. There are twelve inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms. In the second As site, As is bonded to eight Li and four equivalent Mn atoms to form distorted AsLi8Mn4 cuboctahedra that share corners with four equivalent AsLi8Mn4 cuboctahedra, corners with four LiMnAs4 tetrahedra, and faces with four equivalent AsLi8Mn4 cuboctahedra. In the third As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the fourth As site, As is bonded in a 12-coordinate geometry to eight Li and four equivalent Mn atoms. In the fifth As site, As is bonded to twelve Li atoms to form distorted AsLi12 cuboctahedra that share corners with four equivalent AsLi12 cuboctahedra, corners with sixteen LiLi2MnAs4 tetrahedra, edges with eight LiLi2MnAs4 tetrahedra, and faces with four equivalent AsLi12 cuboctahedra. In the sixth As site, As is bonded to ten Li and two equivalent Mn atoms to form distorted AsLi10Mn2 cuboctahedra that share corners with four equivalent AsLi10Mn2 cuboctahedra, corners with two equivalent LiLi2MnAs4 tetrahedra, edges with four equivalent LiLi2Mn4As4 tetrahedra, faces with four equivalent AsLi10Mn2 cuboctahedra, and faces with two equivalent LiLi2Mn4As4 tetrahedra. In the seventh As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the eighth As site, As is bonded in a body-centered cubic geometry to five Li and four equivalent Mn atoms. In the ninth As site, As is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms. In the tenth As site, As is bonded in a 8-coordinate geometry to ten Li atoms. In the eleventh As site, As is bonded in a distorted body-centered cubic geometry to seven Li and two equivalent Mn atoms. In the twelfth As site, As is bonded in a body-centered cubic geometry to four Li and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(VN)9 by Materials Project

Sc(VN)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six VN5 square pyramids, edges with six VN6 octahedra, and edges with six VN5 square pyramids. There are four shorter (2.14 Å) and two longer (2.15 Å) Sc–N bond lengths. There are five inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share corners with two equivalent ScN6 octahedra, corners with seven VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with five VN6 octahedra, and edges with two VN5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–N bond distances ranging from 2.00–2.13 Å. In the second V+2.67+ site, V+2.67+ is bonded to six N3- atoms to form VN6 octahedra that share corners with three VN6 octahedra, corners with three equivalent VN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two VN6 octahedra, and edges with eight VN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of V–N bond distances ranging from 2.01–2.17 Å. In the third V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share a cornercorner with one ScN6 octahedra, corners with eight VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with four VN6 octahedra, and edges with three VN5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–N bond distances ranging from 1.96–2.16 Å. In the fourth V+2.67+ site, V+2.67+ is bonded to five N3- atoms to form VN5 square pyramids that share corners with four VN6 octahedra, corners with five VN5 square pyramids, an edgeedge with one ScN6 octahedra, edges with three VN6 octahedra, and edges with four VN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of V–N bond distances ranging from 2.02–2.19 Å. In the fifth V+2.67+ site, V+2.67+ is bonded to six N3- atoms to form VN6 octahedra that share corners with four equivalent VN6 octahedra, corners with two equivalent VN5 square pyramids, edges with two equivalent ScN6 octahedra, edges with two equivalent VN6 octahedra, and edges with eight VN5 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–N bond distances ranging from 2.04–2.12 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third N3- site, N3- is bonded to six V+2.67+ atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth N3- site, N3- is bonded to one Sc3+ and five V+2.67+ atoms to form a mixture of corner and edge-sharing NScV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth N3- site, N3- is bonded to six V+2.67+ atoms to form a mixture of corner and edge-sharing NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Sb7Te12)2 by Materials Project

Yb3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.14–3.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.09–3.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.18–3.64 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Sb–Te bond distances ranging from 2.90–3.54 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.12 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, corners with two equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Sb–Te bond distances ranging from 2.87–3.52 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–Te bond distances ranging from 2.91–3.20 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Sb–Te bond distances ranging from 2.95–3.32 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of Sb–Te bond distances ranging from 2.88–3.49 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with seven SbTe6 octahedra, corners with three equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. The corner-sharing octahedra tilt angles range from 41–89°. There are a spread of Sb–Te bond distances ranging from 2.89–3.29 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with eleven SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and faces with two SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–76°. There are a spread of Sb–Te bond distances ranging from 2.94–3.43 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 trigonal bipyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sb–Te bond distances ranging from 2.96–3.36 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sb–Te bond distances ranging from 3.06–3.23 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.48 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal pyramidal geometry to two Yb3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Yb3+ and two Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb3+ and three Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+ and three Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twentieth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca18Eu2P12(SO16)3 by Materials Project

Ca18Eu2P12(SO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.95 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.99 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the ninth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the tenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.83 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to one S and five O atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. Both Ca–S bond lengths are 3.02 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.75 Å. In the seventeenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two S and six O atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.39–3.17 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to two S and six O atoms. Both Eu–S bond lengths are 2.92 Å. There are a spread of Eu–O bond distances ranging from 2.40–3.17 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. In the second S site, S is bonded in an octahedral geometry to six Ca atoms. In the third S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Ga20Ni11 by Materials Project

U4Ni11Ga20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.91–3.17 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.45 Å. In the second U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 3.02–3.20 Å. There are a spread of U–Ga bond distances ranging from 2.94–3.16 Å. In the third U site, U is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are a spread of U–Ni bond distances ranging from 2.99–3.19 Å. There are a spread of U–Ga bond distances ranging from 2.95–3.17 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to four Ni and eleven Ga atoms. There are a spread of U–Ni bond distances ranging from 2.93–3.21 Å. There are a spread of U–Ga bond distances ranging from 2.93–3.43 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent U and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.73 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.43–2.54 Å. In the fifth Ni site, Ni is bonded to four Ni and eight Ga atoms to form distorted face-sharing NiGa8Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.86 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.51–2.59 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.50–2.61 Å. In the ninth Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.59 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.61 Å. In the eleventh Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent U and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. There are twenty inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.76 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are three shorter (2.74 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are one shorter (2.77 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to one U and five Ni atoms. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.99 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. There are one shorter (2.92 Å) and one longer (2.95 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to three U, three Ni, and four Ga atoms. The Ga–Ga bond length is 2.73 Å. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to one U, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.84 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two U, five Ni, and two Ga atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U and four Ni atoms. In the twelfth Ga site, Ga is bonded in a 3-coordinate geometry to one U, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 3.03 Å. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 11-coordinate geometry to one U, four Ni, and six Ga atoms. In the sixteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the seventeenth Ga site, Ga is bonded in a 5-coordinate geometry to one U and five Ni atoms. In the eighteenth Ga site, Ga is bonded in a 12-coordinate geometry to three U, four Ni, and five Ga atoms. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent U, four Ni, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni13Sn8P3 by Materials Project

Ni13Sn8P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Ni bond distances ranging from 2.57–2.74 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. The Ni–P bond length is 2.24 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.70 Å. The Ni–P bond length is 2.25 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–3.05 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.38 Å. In the seventh Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.72 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.54–2.65 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.23 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the eleventh Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. The Ni–P bond length is 2.28 Å. In the twelfth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the thirteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.27 Å. In the fifteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.64 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the eighteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.30 Å. In the twentieth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.61–2.73 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.57–2.73 Å. The Ni–P bond length is 2.19 Å. In the twenty-second Ni site, Ni is bonded in a distorted water-like geometry to three Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.70–2.87 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.73 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.71 Å. The Ni–P bond length is 2.23 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.39 Å. In the twenty-sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.65 Å. In the twenty-seventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.63 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. There are six inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge9(Sb5Te12)2 by Materials Project

Ge9(Sb5Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ge–Te bond distances ranging from 2.80–3.42 Å. In the second Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.46 Å. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with six SbTe6 octahedra, and edges with four equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ge–Te bond distances ranging from 2.88–3.33 Å. In the fourth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ge–Te bond distances ranging from 2.85–3.31 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ge–Te bond distances ranging from 2.68–3.38 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with five GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.42 Å. In the seventh Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with four SbTe6 octahedra, corners with four equivalent GeTe5 square pyramids, edges with two equivalent SbTe6 octahedra, and edges with four equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 82–84°. There are a spread of Ge–Te bond distances ranging from 2.65–3.24 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six GeTe6 octahedra and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ge–Te bond distances ranging from 2.77–3.43 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ge–Te bond distances ranging from 2.85–3.36 Å. There are ten inequivalent Sb+1.20+ sites. In the first Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with five SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Sb–Te bond distances ranging from 2.87–3.29 Å. In the second Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Sb–Te bond distances ranging from 2.81–3.40 Å. In the third Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Sb–Te bond distances ranging from 2.82–3.37 Å. In the fourth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one GeTe6 octahedra, corners with five SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.79–3.45 Å. In the fifth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Sb–Te bond distances ranging from 2.86–3.34 Å. In the sixth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent GeTe5 square pyramids, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Sb–Te bond distances ranging from 2.93–3.19 Å. In the seventh Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with two equivalent GeTe6 octahedra, and edges with two equivalent GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sb–Te bond distances ranging from 2.82–3.44 Å. In the eighth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Sb–Te bond distances ranging from 2.83–3.38 Å. In the ninth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Sb–Te bond distances ranging from 2.78–3.52 Å. In the tenth Sb+1.20+ site, Sb+1.20+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sb–Te bond distances ranging from 3.03–3.15 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two equivalent Sb+1.20+ atoms. In the third Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Ge4+ and two equivalent Sb+1.20+ atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra and a cornercorner with one TeGeSb4 square pyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe4Sb2 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb+1.20+ atoms to form corner-sharing TeGe4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form TeGeSb4 square pyramids that share corners with four equivalent TeGeSb4 square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with six TeGeSb4 square pyramids. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and two equivalent Sb+1.20+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Sb+1.20+ atoms. In the tenth Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share a cornercorner with one TeGe2Sb4 octahedra, corners with four equivalent TeGeSb4 square pyramids, and edges with eight TeGe4Sb2 octahedra. The corner-sharing octahedral tilt angles are 9°. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to three Ge4+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+1.20+ atom. In the thirteenth Te2- site, Te2- is bonded to four Ge4+ and one Sb+1.20+ atom to form TeGe4Sb square pyramids that share corners with six TeGeSb4 square pyramids, edges with four equivalent TeGe4Sb2 octahedra, and edges with two equivalent TeGeSb4 square pyramids. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the sixteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. In the seventeenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the nineteenth Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, corners with two equivalent TeGeSb4 square pyramids, and edges with six TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the twentieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ge4+ and two Sb+1.20+ atoms. In the twenty-second Te2- site, Te2- is bonded to four Ge4+ and two Sb+1.20+ atoms to form distorted TeGe4Sb2 octahedra that share corners with four equivalent TeGe4Sb2 octahedra, edges with eight TeGe4Sb2 octahedra, and edges with four TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the twenty-third Te2- site, Te2- is bonded to one Ge4+ and four Sb+1.20+ atoms to form distorted TeGeSb4 square pyramids that share corners with three TeGe4Sb2 octahedra, corners with six TeGeSb4 square pyramids, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–87°. In the twenty-fourth Te2- site, Te2- is bonded to two Ge4+ and four Sb+1.20+ atoms to form TeGe2Sb4 octahedra that share corners with five TeGe2Sb4 octahedra, a cornercorner with one TeGeSb4 square pyramid, edges with four TeGe4Sb2 octahedra, and edges with four equivalent TeGeSb4 square pyramids. The corner-sharing octahedra tilt angles range from 10–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Mg3Ge8 by Materials Project

Mg3Yb7Ge8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to four Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.40 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.26 Å. There are a spread of Mg–Ge bond distances ranging from 2.71–3.20 Å. In the third Mg site, Mg is bonded in a distorted tetrahedral geometry to one Yb and five Ge atoms. The Mg–Yb bond length is 3.35 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–3.31 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.65 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two Mg and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.03–3.47 Å. In the third Yb site, Yb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.49 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.21 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.90–3.29 Å. In the sixth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.50 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.89–3.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to two Mg and five Yb atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Mg and five Yb atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Yb and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two Mg, four Yb, and two Ge atoms. There are one shorter (2.50 Å) and one longer (2.86 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, five Yb, and two Ge atoms. There are one shorter (2.63 Å) and one longer (3.03 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to two Mg, five Yb, and one Ge atom. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Mg, five Yb, and two Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Mg, five Yb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share a cornercorner with one VS6 octahedra, corners with three MoS6 octahedra, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–88°. There are a spread of V–S bond distances ranging from 2.32–2.44 Å. In the second V4+ site, V4+ is bonded to five S2- atoms to form distorted VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V4+ site, V4+ is bonded to five S2- atoms to form VS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, corners with four MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with two MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of V–S bond distances ranging from 2.30–2.38 Å. In the fourth V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.27–2.77 Å. In the fifth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two VS5 trigonal bipyramids, corners with two equivalent MoS5 trigonal bipyramids, an edgeedge with one MoS6 octahedra, edges with two MoS5 square pyramids, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–S bond distances ranging from 2.38–2.68 Å. In the sixth V4+ site, V4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.26–2.80 Å. In the seventh V4+ site, V4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.84 Å. In the eighth V4+ site, V4+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent MoS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one MoS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. There are sixteen inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one MoS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one MoS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Mo–S bond distances ranging from 2.33–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two equivalent VS5 trigonal bipyramids, edges with two MoS6 octahedra, and edges with two MoS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Mo–S bond distances ranging from 2.29–2.59 Å. In the third Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, and edges with three MoS6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Mo–S bond distances ranging from 2.31–2.58 Å. In the fourth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 trigonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, edges with three MoS6 octahedra, and an edgeedge with one VS5 square pyramid. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Mo–S bond distances ranging from 2.33–2.52 Å. In the fifth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with three MoS6 octahedra, a cornercorner with one VS5 square pyramid, corners with two MoS5 square pyramids, corners with two equivalent VS5 trigonal bipyramids, an edgeedge with one VS5 trigonal bipyramid, an edgeedge with one MoS5 trigonal bipyramid, a faceface with one VS6 octahedra, and a faceface with one MoS6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mo–S bond distances ranging from 2.34–2.52 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.99 Å. In the seventh Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of Mo–S bond distances ranging from 2.34–2.62 Å. In the eighth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.85 Å. In the ninth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one MoS6 octahedra, corners with two equivalent VS6 octahedra, edges with three MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mo–S bond distances ranging from 2.36–2.64 Å. In the tenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.93 Å. In the eleventh Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 square pyramid, a cornercorner with one VS5 trigonal bipyramid, a cornercorner with one MoS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one MoS5 trigonal bipyramid. There are a spread of Mo–S bond distances ranging from 2.41–2.67 Å. In the twelfth Mo2+ site, Mo2+ is bonded to six S2- atoms to form MoS6 octahedra that share a cornercorner with one MoS6 octahedra, a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, an edgeedge with one MoS6 octahedra, an edgeedge with one VS5 square pyramid, an edgeedge with one VS5 trigonal bipyramid, and an edgeedge with one MoS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–S bond distances ranging from 2.40–2.60 Å. In the thirteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS6 octahedra, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–S bond distances ranging from 2.37–2.70 Å. In the fourteenth Mo2+ site, Mo2+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two MoS6 octahedra, corners with two equivalent MoS5 square pyramids, an edgeedge with one VS6 octahedra, edges with two MoS6 octahedra, and an edgeedge with one VS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mo–S bond distances ranging from 2.38–2.72 Å. In the fifteenth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.93 Å. In the sixteenth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one VS5 trigonal bipyramid, an edgeedge with one VS6 octahedra, edges with three MoS6 octahedra, and edges with two MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.68 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded to one V4+ and three Mo2+ atoms to form distorted edge-sharing SVMo3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth S2- site, S2- is bonded to four Mo2+ atoms to form distorted edge-sharing SMo4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three V4+ and two Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to three V4+ and three Mo2+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to one V4+ and three Mo2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted see-saw-like geometry to two V4+ and two Mo2+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and two Mo2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the twenty-sixth S2- site, S2- is bonded to two V4+ and three Mo2+ atoms to form distorted edge-sharing SV2Mo3 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two V4+ and three Mo2+ atoms. In the twenty-eighth S2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9(In13S24)2 by Materials Project

Mg9(In13S24)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the second Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the third Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.61 Å) Mg–S bond lengths. In the fourth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the fifth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the sixth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. In the seventh Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.60–2.62 Å. In the eighth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.61 Å. In the ninth Mg site, Mg is bonded to six S atoms to form MgS6 octahedra that share corners with six InS4 tetrahedra, edges with two MgS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.62 Å. There are twenty inequivalent In sites. In the first In site, In is bonded to six S atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.79 Å. In the second In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. In the third In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.71 Å. In the fourth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the fifth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.62–2.66 Å. In the sixth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with four InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.70 Å. In the seventh In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.52 Å) and one longer (2.57 Å) In–S bond lengths. In the eighth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the ninth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the tenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the eleventh In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the twelfth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of In–S bond distances ranging from 2.50–2.55 Å. In the thirteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the fourteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with six InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four MgS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.66 Å. In the fifteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with four MgS6 octahedra and corners with eight InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the sixteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with six MgS6 octahedra and corners with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of In–S bond distances ranging from 2.50–2.56 Å. In the seventeenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.70 Å. In the eighteenth In site, In is bonded to four S atoms to form InS4 tetrahedra that share corners with five MgS6 octahedra and corners with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–S bond distances ranging from 2.50–2.58 Å. In the nineteenth In site, In is bonded to six S atoms to form InS6 octahedra that share corners with five InS4 tetrahedra, an edgeedge with one MgS6 octahedra, and edges with five InS6 octahedra. There are a spread of In–S bond distances ranging from 2.55–2.69 Å. In the twentieth In site, In is bonded to four S atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.48 Å) and three longer (2.53 Å) In–S bond lengths. There are thirty-six inequivalent S sites. In the first S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the second S site, S is bonded in a rectangular see-saw-like geometry to four In atoms. In the third S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Mg and three In atoms. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the sixth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the seventh S site, S is bonded to four In atoms to form distorted corner-sharing SIn4 trigonal pyramids. In the eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eleventh S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twelfth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirteenth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the fourteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the fifteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the sixteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the seventeenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the eighteenth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the nineteenth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twentieth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-second S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-fourth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the twenty-fifth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-sixth S site, S is bonded in a distorted trigonal pyramidal geometry to one Mg and three In atoms. In the twenty-seventh S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-eighth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the twenty-ninth S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirtieth S site, S is bonded in a rectangular see-saw-like geometry to two Mg and two In atoms. In the thirty-first S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-second S site, S is bonded in a distorted T-shaped geometry to three In atoms. In the thirty-third S site, S is bonded in a rectangular see-saw-like geometry to one Mg and three In atoms. In the thirty-fourth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-fifth S site, S is bonded to four In atoms to form a mixture of distorted corner and edge-sharing SIn4 tetrahedra. In the thirty-sixth S site, S is bonded to four In atoms to form distorted edge-sharing SIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn11O24 by Materials Project

Li7Mn11O24 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with ten MnO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and faces with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. There are eleven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the eighth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the ninth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Mn–O bond length. In the tenth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.98 Å) and two longer (2.28 Å) Mn–O bond lengths. In the eleventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLiMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.73+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn+3.73+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra and corners with two equivalent OLi2Mn3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn+3.73+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the twenty-third O2- site, O2- is bonded to two Li1+ and three Mn+3.73+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.73+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, a cornercorner with one OLiMn3 trigonal pyramid, edges with two OLiMn3 tetrahedra, and an edgeedge with one OLi2Mn3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9NdFe5(MoO6)5 by Materials Project

Sr9NdFe5(MoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.16 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.20 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.25 Å. Nd3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.87 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mo–O bond distances ranging from 1.99–2.10 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.94–2.05 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Mo–O bond distances ranging from 1.93–2.06 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 1.98–2.08 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe+2.60+ atoms to form distorted OSr4Fe2 octahedra that share corners with three OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Mo+5.20+ atoms to form distorted OSr4Mo2 octahedra that share corners with three OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+5.20+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Nd3+, one Mo+5.20+, and one Fe+2.60+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.20+, and one Fe+2.60+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Nd3+, and two Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2NiO4 by Materials Project

NiFe2O4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.80–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.78–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.78–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.27 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.80–2.10 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Fe–O bond distances ranging from 1.78–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.25 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.33 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.20 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.28 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ni–O bond distances ranging from 1.83–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.83–2.36 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–2.34 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.31 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.32 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.34 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Fe3+ and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Co7O19 by Materials Project

Ba8Co7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the 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 2.79–3.15 Å. In the second 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 2.79–2.99 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 2.59–3.28 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 2.52–3.19 Å. In the fifth 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 2.76–3.30 Å. In the sixth 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 2.63–2.97 Å. In the seventh 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 2.59–3.13 Å. In the eighth 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 2.59–3.13 Å. In the ninth 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 2.68–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.97 Å. In the eleventh 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 2.58–3.18 Å. In the twelfth 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 2.62–2.94 Å. In the thirteenth 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 2.62–3.03 Å. In the fourteenth 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 2.61–3.05 Å. In the fifteenth 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 2.76–3.09 Å. In the sixteenth 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 2.70–3.21 Å. There are fourteen inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of distorted face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.79–2.15 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.17 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.24 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.34 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co+3.14+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Co+3.14+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V10O9 by Materials Project

V10O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, corners with three VO5 square pyramids, edges with four VO6 octahedra, and edges with eight VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.19–2.21 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, corners with three VO5 square pyramids, edges with four VO6 octahedra, and edges with eight VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the third V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with three VO6 octahedra, corners with six VO5 square pyramids, edges with four VO6 octahedra, and edges with four VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.18 Å) and three longer (2.21 Å) V–O bond lengths. In the fourth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with three VO6 octahedra, corners with six VO5 square pyramids, edges with four VO6 octahedra, and edges with four VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.19–2.22 Å. In the fifth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with seven VO5 square pyramids, edges with six VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the sixth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with seven VO5 square pyramids, edges with six VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of V–O bond distances ranging from 2.19–2.23 Å. In the seventh V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two VO6 octahedra, corners with seven VO5 square pyramids, edges with five VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.17–2.26 Å. In the eighth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two VO6 octahedra, corners with seven VO5 square pyramids, edges with five VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of V–O bond distances ranging from 2.17–2.23 Å. In the ninth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four VO5 square pyramids, edges with five VO6 octahedra, and edges with seven VO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 2.18–2.21 Å. In the tenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four VO5 square pyramids, edges with five VO6 octahedra, and edges with seven VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.19–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventh O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

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