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Materials Data on YAl3(Si5N8)3 by Materials Project

YAl3(Si5N8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.30–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.70 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.90 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.90 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.86 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.90 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. There are thirty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.80 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the tenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the eleventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the thirteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the fourteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the sixteenth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the seventeenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.77 Å) Si–N bond length. In the eighteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.82 Å. In the twenty-first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the twenty-third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.83 Å. In the twenty-fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.80 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the thirtieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the sixteenth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Al3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-first N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-fifth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+, one Al3+, and two Si4+ atoms. In the twenty-eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the twenty-ninth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirtieth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the thirty-first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the thirty-second N3- site, N3- is bonded to one Y3+, one Al3+, and two Si4+ atoms to form distorted NYAlSi2 trigonal pyramids that share a cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9Ti9Nb(SiO5)10 by Materials Project

NaCa9Ti9Nb(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.84 Å. There are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.64 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.63 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.84–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Ti–O bond distances ranging from 1.84–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Nb–O bond distances ranging from 1.88–2.08 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Nb5+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2TiAl2SiO10 by Materials Project

CaMg2TiAl2SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.77 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with three MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with three TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Al–O bond distances ranging from 1.73–1.87 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four MgO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti trigonal pyramids that share corners with two OMg3Si tetrahedra, a cornercorner with one OMg2TiAl trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg2TiAl tetrahedra, corners with two OMg3Ti trigonal pyramids, and an edgeedge with one OMg2TiAl tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg3Ti trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl tetrahedra that share corners with two OMg3Si tetrahedra and a cornercorner with one OMg3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(CO)5 by Materials Project

Re(CO)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty formaldehyde molecules and eight rhenium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C37F21 by Materials Project

(C)30(CF3)7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six ethyne molecules, fourteen fluoroform molecules, and forty-eight methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Pt2(SO4)5 by Materials Project

K4Pt2(SO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.41 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.06 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.50 Å. There are four inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are four shorter (2.05 Å) and one longer (2.17 Å) Pt–O bond lengths. In the second Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.17 Å. In the third Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.19 Å. In the fourth Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.19 Å. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pt3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pt3+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBTe4C2(O3F10)2 by Materials Project

AgBC2Te4(O3F10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgBC2Te4(O3F10)2 sheet oriented in the (1, 1, 1) direction. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent C4+ and two equivalent F1- atoms. Both Ag–C bond lengths are 2.09 Å. Both Ag–F bond lengths are 3.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two C4+ and four F1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–C bond lengths. There are a spread of Ag–F bond distances ranging from 2.81–2.99 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Ag–C bond lengths are 2.09 Å. There are two shorter (3.01 Å) and two longer (3.15 Å) Ag–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All B–O bond lengths are 1.48 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are eight inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the second Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the third Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the fourth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fifth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the sixth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the seventh Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the eighth Te5+ site, Te5+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti9O20 by Materials Project

Ba2Ti9O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight TiO6 octahedra, edges with two equivalent BaO12 cuboctahedra, edges with two TiO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Ba–O bond distances ranging from 2.84–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. There are eighteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Ti–O bond distances ranging from 1.80–2.19 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Ti–O bond distances ranging from 1.80–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Ti–O bond distances ranging from 1.84–2.39 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.39 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.82–2.36 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with four TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two TiO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP2(XeF5)4 by Materials Project

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. In the sixth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the seventh Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the eighth Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share a cornercorner with one PF6 octahedra and a faceface with one PF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.76–3.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to six F atoms to form PF6 octahedra that share a cornercorner with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the second P site, P is bonded to six F atoms to form PF6 octahedra that share a faceface with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.61–1.67 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.69 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fourth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Ba atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the seventeenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one P atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirtieth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-first F site, F is bonded in a single-bond geometry to one P atom. In the thirty-second F site, F is bonded in a single-bond geometry to one P atom. In the thirty-third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to one Xe and one Ba atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fortieth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOs2(CO)6 by Materials Project

(Os)2Bi(CO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bismuth molecules, forty-eight formaldehyde molecules, and sixteen osmium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P(CN)3 by Materials Project

(CN)3P crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of forty-eight hydrogen cyanide molecules and sixteen phosphine molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Mo3O5)2 by Materials Project

BaMo6O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. There are twenty-four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.17 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.00–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the fifth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.17 Å. In the sixth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.16 Å. In the seventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the ninth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the tenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the eleventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.93–2.12 Å. In the twelfth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.14 Å. In the thirteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the fifteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the seventeenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the nineteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twentieth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the twenty-first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the twenty-second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the twenty-third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twenty-fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+ and three Mo3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C28Cl5 by Materials Project

(C)23(CCl)5 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of forty chloromethane molecules and one hundred and eighty-four methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2B4O9 by Materials Project

Sm2B4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.02 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.79 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.75 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–3.04 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.84 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.87 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.04 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.77 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.76 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.84 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.82 Å. There are forty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. In the eighteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the nineteenth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twentieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the twenty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the twenty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the twenty-eighth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirtieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the thirty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-fourth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the thirty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fortieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. There are ninety inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the nineteenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se5SO3F by Materials Project

(Se)5SO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of forty selenium molecules and eight SO3F clusters. In each SO3F cluster, S2- is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3O5 by Materials Project

Pb3O5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twenty-four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.78 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.80 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.67 Å. In the seventh Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the eighth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the ninth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.35–2.80 Å. In the tenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. In the eleventh Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 79–88°. There are a spread of Pb–O bond distances ranging from 2.34–2.82 Å. In the twelfth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the thirteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. In the fourteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.82 Å. In the fifteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the sixteenth Pb+3.33+ site, Pb+3.33+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 78–87°. There are a spread of Pb–O bond distances ranging from 2.34–2.79 Å. In the seventeenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the eighteenth Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.08 Å. In the nineteenth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.18 Å) and four longer (2.23 Å) Pb–O bond lengths. In the twentieth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are two shorter (2.18 Å) and four longer (2.22 Å) Pb–O bond lengths. In the twenty-first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.10–2.66 Å. In the twenty-second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO7 hexagonal pyramids, corners with four PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with three PbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Pb–O bond distances ranging from 2.15–2.36 Å. In the twenty-third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO7 hexagonal pyramid, corners with five PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Pb–O bond distances ranging from 2.16–2.41 Å. In the twenty-fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PbO6 octahedra, edges with two equivalent PbO7 hexagonal pyramids, and an edgeedge with one PbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.23 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+3.33+ atoms. In the thirty-second O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Pb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru(CO)4 by Materials Project

Ru(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and twelve ruthenium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru3C8SO8 by Materials Project

Ru3H2S(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and two Ru3H2S clusters. In each Ru3H2S cluster, there are nine inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.73 Å) and one longer (1.81 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.46 Å) Ru–S bond lengths. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.88 Å. The Ru–S bond length is 2.34 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.42 Å) Ru–S bond lengths. In the fifth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.89 Å. The Ru–S bond length is 2.36 Å. In the sixth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the seventh Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.85 Å. The Ru–S bond length is 2.34 Å. In the eighth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.84 Å. The Ru–S bond length is 2.39 Å. In the ninth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.80 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.44 Å) Ru–S bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fourth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the sixth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms.

36 MATERIALS SCIENCE↗