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DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirtieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the thirty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the thirty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13(PbO3)6 by Materials Project

Ag13(PbO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Ag+1.08+ sites. In the first Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the second Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fourth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.33 Å. In the fifth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the seventh Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eighth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the ninth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the tenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eleventh Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ag–O bond lengths. In the twelfth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.34 Å. In the thirteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fifteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventeenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the eighteenth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. In the nineteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.32 Å. In the twentieth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-first Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-second Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twenty-third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the twenty-fourth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-fifth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. There are twelve inequivalent Pb+3.67+ sites. In the first Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the second Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.29 Å. In the third Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the fourth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.27 Å. In the fifth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the sixth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the seventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the eighth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the ninth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the tenth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the eleventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.28 Å. In the twelfth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eleventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twentieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4C15S4O15 by Materials Project

Mn4C15S4O15 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Mn4C15S4O15 clusters. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five C2+ and one S2- atom to form corner-sharing MnC5S octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–C bond distances ranging from 1.86–1.90 Å. The Mn–S bond length is 2.44 Å. In the second Mn2+ site, Mn2+ is bonded to three C2+ and three S2- atoms to form distorted MnC3S3 octahedra that share corners with two MnC5S octahedra and an edgeedge with one MnC3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. All Mn–C bond lengths are 1.82 Å. There are a spread of Mn–S bond distances ranging from 2.34–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to four C2+ and two S2- atoms to form corner-sharing MnC4S2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–C bond distances ranging from 1.83–1.88 Å. Both Mn–S bond lengths are 2.39 Å. In the fourth Mn2+ site, Mn2+ is bonded to three C2+ and three S2- atoms to form distorted MnC3S3 octahedra that share corners with two MnC5S octahedra and an edgeedge with one MnC3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is one shorter (1.82 Å) and two longer (1.83 Å) Mn–C bond length. There are a spread of Mn–S bond distances ranging from 2.36–2.41 Å. There are fifteen inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the sixth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the thirteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifteenth C2+ site, C2+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mn2+ and one S2- atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+ and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Mn2+, one S2-, and one O2- atom. The S–O bond length is 3.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo5(O4F)3 by Materials Project

Mo5(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.80–2.07 Å. The Mo–F bond length is 2.20 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 1.82–2.01 Å. The Mo–F bond length is 2.13 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.08 Å. The Mo–F bond length is 2.19 Å. In the fourth Mo+5.40+ site, Mo+5.40+ is bonded to five O2- and one F1- atom to form distorted corner-sharing MoO5F octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.80–2.09 Å. The Mo–F bond length is 2.23 Å. In the fifth Mo+5.40+ site, Mo+5.40+ is bonded to four O2- and two F1- atoms to form corner-sharing MoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.85–2.00 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mo–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Mo+5.40+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Mo+5.40+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mo+5.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7H12Pt4C16(N8O3)2 by Materials Project

K7Pt4C16H12(N8O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.85–3.03 Å. There are one shorter (2.85 Å) and one longer (2.94 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.25 Å. The K–O bond length is 2.79 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.25 Å) K–N bond lengths. There are one shorter (2.70 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.26 Å) K–N bond lengths. There are one shorter (2.71 Å) and one longer (2.87 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) K–N bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) K–O bond lengths. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.23 Å. The K–O bond length is 2.76 Å. In the seventh K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the second Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. Both Pt–N bond lengths are 1.98 Å. In the third Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two equivalent N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the fourth Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. There is one shorter (1.98 Å) and one longer (1.99 Å) Pt–N bond length. There are fourteen inequivalent C+3.06+ sites. In the first C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the sixth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the tenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the twelfth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the thirteenth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourteenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the sixth N3- site, N3- is bonded in a single-bond geometry to two K1+ and one C+3.06+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. The N–C bond length is 1.18 Å. In the eighth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the ninth N3- site, N3- is bonded in a distorted linear geometry to one Pt2- and one C+3.06+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+3.06+ atom. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourteenth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Os4Pt(CO)15 by Materials Project

Os3PtH2(CO)11Os(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)4 clusters and four Os3PtH2(CO)11 clusters. In each Os(CO)4 cluster, Os+1.50- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.95 Å. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Os3PtH2(CO)11 cluster, there are three inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. The Os–H bond length is 1.86 Å. In the second Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–H bond length is 1.86 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.40+, and two H1+ atoms. The Os–Pt bond length is 2.76 Å. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Os–H bond length. Pt2- is bonded in a distorted water-like geometry to one Os+1.50- and two C+2.40+ atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Pt–C bond length. There are eleven inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os+1.50- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+1.50- atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2P4(HO8)2 by Materials Project

LiV2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. There are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.94 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.96 Å. In the third V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–1.99 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.12 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.35 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.30 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.33 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.39 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.34 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the forty-third O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2P4(HO8)2 by Materials Project

LiV2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. There are six inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 Å. In the third V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.80–2.01 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.29 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.21 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.32 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a linear geometry to one V+4.50+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is five shorter (1.94 Å) and one longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is three shorter (1.93 Å) and three longer (1.95 Å) W–O bond length. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5(CO)16 by Materials Project

(Os(CO)3)4Os(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight Os(CO)3 clusters and two Os(CO)4 clusters. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a 1-coordinate geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In two of the Os(CO)3 clusters, Os+1.60- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.87–1.91 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In each Os(CO)4 cluster, Os+1.60- is bonded in a rectangular see-saw-like geometry to four C+2.50+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os+1.60- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5NbIr4O15 by Materials Project

Ba5NbIr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven IrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. There are nine inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the third Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.05 Å) and three longer (2.06 Å) Ir–O bond lengths. In the fifth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the sixth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the seventh Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two equivalent IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the eighth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the ninth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ir–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2CaTi5O15 by Materials Project

Ba2Sr2CaTi5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six SrO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with three BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.89 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent CaO12 cuboctahedra, corners with six BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.84 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six SrO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with two SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.79 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, two Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Sr2+, one Ca2+, and two equivalent Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3O7 by Materials Project

V3O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.00 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.06 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the seventh V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the ninth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the tenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.01 Å. In the thirteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.96 Å. In the fourteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the fifteenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.75–2.07 Å. In the sixteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. In the seventeenth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.76–2.05 Å. In the eighteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo9O26 by Materials Project

Mo9O26 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo9O26 sheet oriented in the (-1, 0, 1) direction. there are eighteen inequivalent Mo+5.78+ sites. In the first Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. In the second Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the third Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. In the fourth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the fifth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.45 Å. In the sixth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the seventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.39 Å. In the eighth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.40 Å. In the ninth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the tenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the eleventh Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.44 Å. In the twelfth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.43 Å. In the thirteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.49 Å. In the fourteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fifteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.41 Å. In the sixteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.42 Å. In the seventeenth Mo+5.78+ site, Mo+5.78+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.80 Å) Mo–O bond length. In the eighteenth Mo+5.78+ site, Mo+5.78+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mo+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.78+ atoms. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.78+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.78+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.78+ atoms. In the forty-sixth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.78+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+5.78+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-first O2- site, O2- is bonded in a linear geometry to two Mo+5.78+ atoms. In the fifty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Mo+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P(W3O10)2 by Materials Project

P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fifth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe6Sn2(CO)23 by Materials Project

(Fe(CO)4)4(Fe(CO)3)2(Sn)2CO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, two formaldehyde molecules, four Fe(CO)3 clusters, and eight Fe(CO)4 clusters. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)3 clusters, Fe3+ is bonded in a 3-coordinate geometry to three C+0.87+ atoms. There is two shorter (1.79 Å) and one longer (1.80 Å) Fe–C bond length. There are three inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In two of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a see-saw-like geometry to four C+0.87+ atoms. There are a spread of Fe–C bond distances ranging from 1.77–1.81 Å. There are four inequivalent C+0.87+ sites. In the first C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.87+ site, C+0.87+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.87+ site, C+0.87+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.87+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8CaY2U4O24 by Materials Project

Ba8CaU4Y2O24 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.29 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.30 Å) and two longer (2.33 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.29 Å) and two longer (2.31 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.01–2.14 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 2.02–2.13 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.03 Å) and four longer (2.12 Å) U–O bond lengths. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.02 Å) and four longer (2.13 Å) U–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Y–O bond distances ranging from 2.24–2.26 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗