Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “FACE”

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

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

At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf23Se25 by Materials Project

Hf23Se25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fourth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the fifth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.78 Å. In the sixth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the seventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.79 Å. In the eighth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the ninth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.76 Å. In the tenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. In the eleventh Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the twelfth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.77 Å. In the thirteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.75 Å. In the fourteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the fifteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.75 Å. In the sixteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the seventeenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the eighteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.77 Å. In the nineteenth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.72–2.74 Å. In the twentieth Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-first Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.74 Å. In the twenty-second Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.75 Å. In the twenty-third Hf site, Hf is bonded to six Se atoms to form a mixture of distorted corner, edge, and face-sharing HfSe6 pentagonal pyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.76 Å. There are twenty-five inequivalent Se sites. In the first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and a faceface with one SeHf6 pentagonal pyramid. In the second Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the third Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with two SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the sixth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the seventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the eighth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the ninth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the tenth Se site, Se is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing SeHf6 pentagonal pyramids. In the eleventh Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twelfth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the thirteenth Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the fourteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the fifteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, corners with two equivalent SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the sixteenth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the seventeenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with five SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and faces with two SeHf6 pentagonal pyramids. In the eighteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, edges with two SeHf5 trigonal bipyramids, and a faceface with one SeHf6 pentagonal pyramid. In the nineteenth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twentieth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with two SeHf5 trigonal bipyramids, edges with two SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, and faces with two SeHf6 pentagonal pyramids. In the twenty-first Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with six SeHf6 pentagonal pyramids, corners with four SeHf5 trigonal bipyramids, edges with three SeHf6 pentagonal pyramids, and faces with two SeHf6 pentagonal pyramids. In the twenty-second Se site, Se is bonded to five Hf atoms to form distorted SeHf5 trigonal bipyramids that share corners with six SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with four SeHf6 pentagonal pyramids, and a faceface with one SeHf6 pentagonal pyramid. In the twenty-third Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms. In the twenty-fourth Se site, Se is bonded to six Hf atoms to form distorted SeHf6 pentagonal pyramids that share corners with seven SeHf6 pentagonal pyramids, a cornercorner with one SeHf5 trigonal bipyramid, edges with three SeHf6 pentagonal pyramids, an edgeedge with one SeHf5 trigonal bipyramid, a faceface with one SeHf6 pentagonal pyramid, and a faceface with one SeHf5 trigonal bipyramid. In the twenty-fifth Se site, Se is bonded in a distorted pentagonal planar geometry to five Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Mo by Materials Project

Al5Mo crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the second Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. In the third Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.70–2.86 Å. In the fourth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, and faces with eight AlAl9Mo3 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.71–2.85 Å. In the fifth Mo site, Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent MoAl12 cuboctahedra, edges with six AlAl10Mo2 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.72–2.85 Å. There are eighteen inequivalent Al sites. In the first Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl10Mo2 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the third Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.85 Å. In the fourth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the fifth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. Both Al–Al bond lengths are 2.72 Å. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and four Al atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.86 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. In the tenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.86 Å. In the eleventh Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four equivalent MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the twelfth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with nine MoAl12 cuboctahedra, corners with nine AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with three equivalent MoAl12 cuboctahedra, and faces with eleven AlAl10Mo2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.85 Å. In the thirteenth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Mo and four Al atoms. The Al–Al bond length is 2.74 Å. In the fourteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. The Al–Al bond length is 2.73 Å. In the fifteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixteenth Al site, Al is bonded to two Mo and ten Al atoms to form distorted AlAl10Mo2 cuboctahedra that share corners with six equivalent AlAl10Mo2 cuboctahedra, edges with four MoAl12 cuboctahedra, edges with fourteen AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with fourteen AlAl10Mo2 cuboctahedra. The Al–Mo bond length is 2.76 Å. There are a spread of Al–Al bond distances ranging from 2.73–2.77 Å. In the seventeenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with three equivalent MoAl12 cuboctahedra, corners with fifteen AlAl9Mo3 cuboctahedra, edges with twelve AlAl10Mo2 cuboctahedra, faces with five MoAl12 cuboctahedra, and faces with nine AlAl10Mo2 cuboctahedra. In the eighteenth Al site, Al is bonded to three equivalent Mo and nine Al atoms to form distorted AlAl9Mo3 cuboctahedra that share corners with six MoAl12 cuboctahedra, corners with twelve AlAl9Mo3 cuboctahedra, edges with six equivalent AlAl9Mo3 cuboctahedra, faces with four MoAl12 cuboctahedra, and faces with four AlAl9Mo3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Na3SrTiNb3O12 by Materials Project

Na3SrTiNb3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–3.02 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–3.07 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–3.02 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two TiO6 octahedra, and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four NbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Fe3Co5O24 by Materials Project

Sr2Ca6Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are seven shorter (2.74 Å) and five longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.72 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3FeCo octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four equivalent OSrCa3FeCo octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with seven OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with seven OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O site, O is bonded to four Ca and two Fe atoms to form a mixture of distorted face and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSrCa3FeCo octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with six OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2V5Cr3O24 by Materials Project

Sm2La6V5Cr3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.93 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V+3.20+, and one Cr+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7Fe2(CoO4)6 by Materials Project

SrCa7Fe2(CoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.74 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.64–2.74 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.73 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.60–2.72 Å. In the fifth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with seven OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Ca and two equivalent Fe atoms to form distorted OCa4Fe2 octahedra that share corners with ten OSrCa3Co2 octahedra, edges with four equivalent OCa4Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the sixth O site, O is bonded to one Sr, three Ca, and two equivalent Fe atoms to form distorted OSrCa3Fe2 octahedra that share corners with fourteen OCa4Fe2 octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with eight OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O site, O is bonded to four Ca and two equivalent Co atoms to form distorted OCa4Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with two equivalent OCa4Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with eighteen OCa4FeCo octahedra, edges with four OSrCa3Fe2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Ca and two equivalent Co atoms. In the tenth O site, O is bonded to one Sr, three Ca, and two equivalent Co atoms to form distorted OSrCa3Co2 octahedra that share corners with twenty OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four equivalent OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Ni7AgO24 by Materials Project

Sm3La5Ni7AgO24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.79 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.65–2.75 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.81 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, a faceface with one AgO6 octahedra, and faces with seven NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.80 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ni–O bond distances ranging from 1.87–1.95 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.95 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. In the fifth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ni–O bond distances ranging from 1.92–1.94 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six NiO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.99 Å) and three longer (2.00 Å) Ag–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ni+3.29+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ni+3.29+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Ni+3.29+ atoms to form distorted face-sharing OLa4Ni2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, one Ni+3.29+, and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two Ni+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one Ni+3.29+, and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ni+3.29+, and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Ni+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ni+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to one Sm3+, three La3+, and two Ni+3.29+ atoms to form distorted face-sharing OLa3SmNi2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2Cr5(FeO8)3 by Materials Project

Sm2La6Cr5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.77 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2V3Cr5O24 by Materials Project

Sm2La6V3Cr5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are five inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd9Pb by Materials Project

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are ten inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.93 Å. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the third Pd site, Pd is bonded to four Pd and four Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four TlPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, and faces with six PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twenty PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with twelve PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with ten PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Tl bond lengths are 2.93 Å. In the fifth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with eight PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pb bond lengths are 2.93 Å. In the seventh Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. All Pd–Tl bond lengths are 2.93 Å. In the eighth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.90 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the ninth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the tenth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with nine PdTl2Pd8Pb2 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent PdTl4Pd4 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty PdPd8Pb4 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with eight PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, corners with four equivalent TlPd12 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Mg4Zn7 by Materials Project

Mg4Zn7 is Hexagonal Laves-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and ten Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.41 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 2.96–3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. There are a spread of Mg–Zn bond distances ranging from 2.91–3.12 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.16 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.03–3.12 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.24 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the eighth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.10 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.13 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.10 Å. In the thirteenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Mg and six Zn atoms. The Mg–Mg bond length is 2.79 Å. There are a spread of Mg–Zn bond distances ranging from 2.87–2.94 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.12 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Zn bond distances ranging from 3.01–3.10 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 3.03–3.12 Å. In the seventeenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and ten Zn atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the eighteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 3.01–3.11 Å. In the nineteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 2.94 Å. There are a spread of Mg–Zn bond distances ranging from 2.96–3.15 Å. In the twentieth Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and six Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.86–2.94 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.68 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share corners with twelve ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.64 Å. In the fourth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the fifth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.70 Å. In the sixth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the seventh Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.64 Å. In the eighth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the ninth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.68 Å. In the tenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg7Zn5 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.70 Å. In the eleventh Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.69 Å. In the twelfth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.67 Å. In the thirteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.64 Å. In the fourteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fourteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.71 Å. In the fifteenth Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share corners with twelve ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.68 Å. In the sixteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.67 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the eighteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg7Zn5 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.63 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. The Zn–Zn bond length is 2.59 Å. In the twentieth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the twenty-first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with fifteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.52–2.77 Å. In the twenty-second Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg7Zn5 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.63 Å. In the twenty-third Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.63 Å. In the twenty-fourth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg7Zn5 cuboctahedra, edges with four ZnMg6Zn6 cuboctahedra, and faces with seventeen ZnMg6Zn6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. In the twenty-sixth Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with fifteen ZnMg7Zn5 cuboctahedra. In the twenty-seventh Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg6Zn6 cuboctahedra, edges with four ZnMg6Zn6 cuboctahedra, and faces with seventeen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.68 Å. In the twenty-eighth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fourteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. In the thirtieth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg7Zn5 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.70 Å. In the thirty-first Zn site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9LaTi10O30 by Materials Project

Sr9LaTi10O30 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 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 SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.87 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.83 Å. There are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, and two Ti+3.90+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe6(CoO12)2 by Materials Project

Sr7CaFe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.69–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two equivalent Fe atoms. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3CaFe2 octahedra, and faces with four equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr4FeCo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with five OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with six OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Mn3Fe5O24 by Materials Project

Sr6Ca2Mn3Fe5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MnO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.76 Å. There are three inequivalent Mn+5.67+ sites. In the first Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+5.67+ site, Mn+5.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+5.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+5.67+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+5.67+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Fe6(CoO12)2 by Materials Project

BaSr7Fe6(CoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.80 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form distorted OBaSr3Fe2 octahedra that share corners with twelve OBaSr3Co2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to one Ba, three Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fifth O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBaSr3Fe2 octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with four OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OBaSr3Fe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to four Sr, one Fe, and one Co atom. In the ninth O site, O is bonded to one Ba, three Sr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to one Ba, three Sr, one Fe, and one Co atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Mn5(FeO8)3 by Materials Project

Sr6Ca2Mn5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.76 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.76 Å. There are five inequivalent Mn+4.60+ sites. In the first Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fourth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the fifth Mn+4.60+ site, Mn+4.60+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.93 Å) and five longer (1.94 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn+4.60+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Mn+4.60+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.60+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn+4.60+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn+4.60+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co7CuO24 by Materials Project

Sr6Ca2Co7CuO24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.74 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.76 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.73 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.73 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.89 Å) and four longer (1.91 Å) Co–O bond length. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.95 Å) and one longer (1.97 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with eighteen OSr3CaCoCu octahedra, edges with four OSr3CaCo2 octahedra, and faces with seven OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr3CaCo2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCoCu octahedra, edges with four OSr3CaCoCu octahedra, and faces with seven OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with twenty OSr3CaCoCu octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with twenty-two OSr3CaCo2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty OSr3CaCoCu octahedra, edges with four OSr4CoCu octahedra, and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with eighteen OSr4CoCu octahedra and faces with eight OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty OSr4CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6SiBi by Materials Project

Mg6SiBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with six equivalent BiMg10Si2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.15 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, faces with six equivalent SiMg10Bi2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. The Mg–Mg bond length is 3.11 Å. Both Mg–Bi bond lengths are 3.19 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. Si is bonded to ten Mg and two equivalent Bi atoms to form SiMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Si2 cuboctahedra, corners with six equivalent SiMg10Bi2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Si–Bi bond lengths are 3.21 Å. Bi is bonded to ten Mg and two equivalent Si atoms to form BiMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Si2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗