Data-Driven Model for Fire Spread using Deep Neural Networks
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Low Temperature Thermionic Electron Source With Narrow Energy Spread
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36 MATERIALS SCIENCE↗
Understanding the Role of Behavior on the Spread of Infectious Diseases: Mac's Celebration of his 75th Trip Around the Sun
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Materials Data on Sm30(P4Ir5)13 by Materials Project
Sm30(Ir5P4)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.24–3.32 Å. There are a spread of Sm–P bond distances ranging from 2.87–3.33 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.24–3.32 Å. There are a spread of Sm–P bond distances ranging from 2.87–3.33 Å. In the third Sm site, Sm is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.24–3.30 Å. There are a spread of Sm–P bond distances ranging from 2.89–3.31 Å. In the fourth Sm site, Sm is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.24–3.32 Å. There are a spread of Sm–P bond distances ranging from 2.87–3.33 Å. In the fifth Sm site, Sm is bonded in a 11-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 2.99–3.34 Å. There are a spread of Sm–P bond distances ranging from 2.98–3.13 Å. In the sixth Sm site, Sm is bonded in a 11-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 2.99–3.38 Å. There are a spread of Sm–P bond distances ranging from 2.97–3.12 Å. In the seventh Sm site, Sm is bonded in a 11-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 2.99–3.38 Å. There are a spread of Sm–P bond distances ranging from 2.97–3.12 Å. In the eighth Sm site, Sm is bonded in a 2-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.13–3.39 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.15 Å. In the ninth Sm site, Sm is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.12–3.29 Å. There are a spread of Sm–P bond distances ranging from 3.03–3.08 Å. In the tenth Sm site, Sm is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.12–3.30 Å. There are a spread of Sm–P bond distances ranging from 3.03–3.08 Å. In the eleventh Sm site, Sm is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.12–3.29 Å. There are a spread of Sm–P bond distances ranging from 3.02–3.08 Å. In the twelfth Sm site, Sm is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.12–3.30 Å. There are a spread of Sm–P bond distances ranging from 3.03–3.08 Å. In the thirteenth Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.05–3.54 Å. There are a spread of Sm–P bond distances ranging from 3.02–3.16 Å. In the fourteenth Sm site, Sm is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.05–3.28 Å. There are a spread of Sm–P bond distances ranging from 3.03–3.16 Å. In the fifteenth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.03–3.51 Å. There are a spread of Sm–P bond distances ranging from 3.02–3.14 Å. In the sixteenth Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.05–3.55 Å. There are a spread of Sm–P bond distances ranging from 3.02–3.16 Å. In the seventeenth Sm site, Sm is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.07–3.36 Å. There are a spread of Sm–P bond distances ranging from 2.82–3.44 Å. In the eighteenth Sm site, Sm is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.07–3.36 Å. There are a spread of Sm–P bond distances ranging from 2.81–3.43 Å. In the nineteenth Sm site, Sm is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.08–3.36 Å. There are a spread of Sm–P bond distances ranging from 2.81–3.44 Å. In the twentieth Sm site, Sm is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Sm–Ir bond distances ranging from 3.07–3.36 Å. There are a spread of Sm–P bond distances ranging from 2.81–3.43 Å. In the twenty-first Sm site, Sm is bonded in a 2-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.12–3.33 Å. There are a spread of Sm–P bond distances ranging from 2.92–3.13 Å. In the twenty-second Sm site, Sm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.34 Å. There are a spread of Sm–P bond distances ranging from 2.89–3.13 Å. In the twenty-third Sm site, Sm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.34 Å. There are a spread of Sm–P bond distances ranging from 2.88–3.13 Å. In the twenty-fourth Sm site, Sm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.10–3.34 Å. There are a spread of Sm–P bond distances ranging from 2.89–3.13 Å. In the twenty-fifth Sm site, Sm is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.01–3.46 Å. There are two shorter (2.95 Å) and four longer (3.12 Å) Sm–P bond lengths. In the twenty-sixth Sm site, Sm is bonded in a 12-coordinate geometry to eight Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.03–3.47 Å. There are a spread of Sm–P bond distances ranging from 2.93–3.13 Å. In the twenty-seventh Sm site, Sm is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.03–3.30 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.10 Å. In the twenty-eighth Sm site, Sm is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.04–3.28 Å. There are a spread of Sm–P bond distances ranging from 2.94–3.08 Å. In the twenty-ninth Sm site, Sm is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.05–3.28 Å. There are a spread of Sm–P bond distances ranging from 2.94–3.08 Å. In the thirtieth Sm site, Sm is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Sm–Ir bond distances ranging from 3.05–3.28 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.08 Å. There are sixty-five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Sm, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.81 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.40 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four Sm, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.81 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.38 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four Sm, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.81 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.38 Å. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to four Sm, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.81 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.38 Å. In the fifth Ir site, Ir is bonded in a 9-coordinate geometry to six Sm and three P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.39 Å. In the sixth Ir site, Ir is bonded in a 9-coordinate geometry to six Sm and three P atoms. There are a spread of Ir–P bond distances ranging from 2.28–2.41 Å. In the seventh Ir site, Ir is bonded in a 9-coordinate geometry to six Sm and three P atoms. There are a spread of Ir–P bond distances ranging from 2.28–2.41 Å. In the eighth Ir site, Ir is bonded in a 9-coordinate geometry to six Sm and three P atoms. There are a spread of Ir–P bond distances ranging from 2.28–2.41 Å. In the ninth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.37–2.54 Å. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. There are two shorter (2.85 Å) and two longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.37–2.54 Å. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.36–2.51 Å. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. There are two shorter (2.84 Å) and two longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.37–2.54 Å. In the thirteenth Ir site, Ir is bonded to three Sm, five Ir, and four P atoms to form distorted IrSm3P4Ir5 cuboctahedra that share corners with six IrSm3P4Ir5 cuboctahedra, an edgeedge with one IrSm3P4Ir5 cuboctahedra, and faces with four IrSm4P4Ir4 cuboctahedra. There are two shorter (2.78 Å) and three longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the fourteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Sm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.79–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.61 Å. In the fifteenth Ir site, Ir is bonded in a 10-coordinate geometry to three Sm, three Ir, and four P atoms. There are one shorter (2.71 Å) and two longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixteenth Ir site, Ir is bonded to three Sm, five Ir, and four P atoms to form distorted IrSm3P4Ir5 cuboctahedra that share corners with six IrSm4P4Ir4 cuboctahedra, an edgeedge with one IrSm3P4Ir5 cuboctahedra, and faces with four IrSm4P4Ir4 cuboctahedra. There are two shorter (2.79 Å) and three longer (2.80 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.52 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.48 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to four Sm, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-first Ir site, Ir is bonded to four Sm, four Ir, and four P atoms to form a mixture of distorted face and corner-sharing IrSm4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a sp
36 MATERIALS SCIENCE↗
Materials Data on Na12B26O45 by Materials Project
Na12B26O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.90 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.85 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.77 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.86 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.76 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.62 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.79 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.63 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. In the seventeenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.77 Å. In the nineteenth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. In the twentieth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the twenty-first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.82 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the twenty-third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.64 Å. In the twenty-fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. There are fifty-two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the nineteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the twenty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the twenty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twenty-fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the twenty-sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the twenty-seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the twenty-eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.52 Å) B–O bond length. In the twenty-ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the thirtieth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the thirty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the thirty-second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the thirty-third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the thirty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the thirty-fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the thirty-sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirty-seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the thirty-eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the thirty-ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fortieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the forty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the forty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the forty-third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the forty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the forty-fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the forty-sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the forty-seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the forty-eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the forty-ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fiftieth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are ninety inequivalent O sites. In t
36 MATERIALS SCIENCE↗
Materials Data on Na12B26O45 by Materials Project
Na12B26O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.86 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.83 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.82 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.51 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.86 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. In the sixteenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the seventeenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. In the nineteenth Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the twentieth Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.84 Å. In the twenty-first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.84 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. In the twenty-third Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.61 Å. In the twenty-fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. There are fifty-two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the nineteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the twenty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the twenty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the twenty-fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the twenty-sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the twenty-seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the twenty-eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.53 Å. In the twenty-ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the thirtieth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the thirty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.52 Å) B–O bond length. In the thirty-second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the thirty-third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the thirty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the thirty-fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the thirty-sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirty-seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the thirty-eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the thirty-ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fortieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the forty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the forty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the forty-third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the forty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the forty-fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the forty-sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the forty-seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the forty-eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the forty-ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fiftieth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are ninety inequivalent O site
36 MATERIALS SCIENCE↗
Materials Data on La7Sm(Fe2O5)4 by Materials Project
SmLa7(Fe2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.04–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.08–2.68 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.06–2.75 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.51–2.76 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.15–2.67 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.14–2.71 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.71 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.71 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.16–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.78 Å. In the eighth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.18–2.77 Å. In the ninth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.16–2.72 Å. In the tenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.12–2.76 Å. In the eleventh La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.13–2.75 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.11–2.76 Å. In the thirteenth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.73 Å. In the fourteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.85 Å. In the fifteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.90 Å. In the sixteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.88 Å. In the seventeenth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.85 Å. In the eighteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.58–2.84 Å. In the nineteenth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.92 Å. In the twentieth La3+ site, La3+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.88 Å. In the twenty-first La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.27 Å. In the twenty-second La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.24 Å. In the twenty-third La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.26 Å. In the twenty-fourth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.53–2.24 Å. In the twenty-fifth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.27 Å. In the twenty-sixth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.54–2.21 Å. In the twenty-seventh La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.30 Å. In the twenty-eighth La3+ site, La3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.56–2.20 Å. There are thirty-two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.65–2.10 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.62–2.07 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.66–2.08 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.70–2.07 Å. In the seventh Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.71–2.10 Å. In the eighth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.07 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.77 Å. In the tenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.41 Å. In the eleventh Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.78 Å. In the twelfth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.40 Å. In the thirteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.79 Å. In the fourteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.42 Å. In the fifteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.73 Å. In the sixteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.41 Å. In the seventeenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.50 Å. In the eighteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.53 Å. In the nineteenth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.44 Å. In the twentieth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.53 Å. In the twenty-first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.50 Å. In the twenty-second Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.50 Å. In the twenty-third Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.47 Å. In the twenty-fourth Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.53 Å. In the twenty-fifth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. In the twenty-sixth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the twenty-seventh Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the twenty-eighth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the twenty-ninth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the thirtieth Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. In the thirty-first Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. In the thirty-second Fe2+ site, Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, one La3+, and two Fe2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Fe2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.98 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.98 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ and one O2- atom. The O–O bond length is 1.95 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry
36 MATERIALS SCIENCE↗
Materials Data on BaSr3Co2(CuO5)2 by Materials Project
BaSr3Co2(CuO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.96–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 1.97–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.94–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.99–3.09 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.94–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.06–3.03 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–2.88 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.73–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–2.42 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.78–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.96 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.93 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.90–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.76 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.87–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.84 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–3.01 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.87 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.84 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.82–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–3.01 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.79 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.85 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.85 Å. There are sixteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.32 Å. In the second Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.17 Å. In the third Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the fourth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. In the fifth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.26 Å. In the sixth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.21 Å. In the seventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the eighth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.15 Å. In the ninth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.70–2.12 Å. In the tenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–2.11 Å. In the eleventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.15 Å. In the twelfth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the thirteenth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.71–2.12 Å. In the fourteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the fifteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.15 Å. In the sixteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.10 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.72 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.78 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.77 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.76 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.74 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.83 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.84 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.83 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.85 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.82 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.85 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.82 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.81 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ and one O2- atom. The O–O bond length is 2.33 Å. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Co4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) O–O bond lengths. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Co4+
36 MATERIALS SCIENCE↗
Materials Data on Na2Ca17V2(PO4)14 by Materials Project
Na2Ca17V2(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.73 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. There are thirty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.68 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.00 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.64 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the twelfth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–3.00 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.00 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the sixteenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. In the nineteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the twentieth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.95 Å. In the twenty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the twenty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the twenty-third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the twenty-fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. In the twenty-fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.79 Å. In the twenty-sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the twenty-seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the twenty-eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the twenty-ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the thirtieth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.70 Å. In the thirty-first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.66 Å. In the thirty-second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the thirty-third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the thirty-fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. There are four inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the third V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are twenty-eight inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twentieth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twenty-first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twenty-second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twenty-third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the twenty-fourth P site, P is bonded to four O
36 MATERIALS SCIENCE↗
Materials Data on KNa7V6(MoO10)2 by Materials Project
KNa7V6(MoO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.18–3.52 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one V+4.67+, one Mo2+, and six O2- atoms. The K–V bond length is 2.55 Å. The K–Mo bond length is 2.43 Å. There are a spread of K–O bond distances ranging from 2.15–3.48 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to one V+4.67+, one Mo2+, and eight O2- atoms. The K–V bond length is 2.27 Å. The K–Mo bond length is 2.26 Å. There are a spread of K–O bond distances ranging from 2.41–3.02 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to one V+4.67+, one Mo2+, and eight O2- atoms. The K–V bond length is 2.28 Å. The K–Mo bond length is 2.25 Å. There are a spread of K–O bond distances ranging from 2.41–3.05 Å. There are twenty-eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.98–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.00–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.92 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.92 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.90–2.96 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.95–2.65 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.99–2.97 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.90–2.95 Å. In the twelfth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.97–2.94 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.95–2.95 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.96–2.94 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.29 Å. The Na–Mo bond length is 2.16 Å. There are a spread of Na–O bond distances ranging from 2.29–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two V+4.67+ and five O2- atoms. There are one shorter (2.17 Å) and one longer (2.29 Å) Na–V bond lengths. There are a spread of Na–O bond distances ranging from 2.08–3.02 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.09–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.31 Å. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one V+4.67+, one Mo2+, and six O2- atoms. The Na–V bond length is 2.28 Å. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.20–2.99 Å. In the twentieth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.14 Å. There are a spread of Na–O bond distances ranging from 2.10–3.07 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and four O2- atoms. The Na–V bond length is 2.09 Å. There are a spread of Na–O bond distances ranging from 2.12–2.86 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.31 Å. The Na–Mo bond length is 2.13 Å. There are a spread of Na–O bond distances ranging from 2.25–3.00 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.30 Å. The Na–Mo bond length is 2.18 Å. There are a spread of Na–O bond distances ranging from 2.18–3.01 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Mo2+ and five O2- atoms. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.21–3.11 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one V+4.67+ and five O2- atoms. The Na–V bond length is 2.07 Å. There are a spread of Na–O bond distances ranging from 2.12–3.13 Å. In the twenty-sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one V+4.67+, one Mo2+, and seven O2- atoms. The Na–V bond length is 2.29 Å. The Na–Mo bond length is 2.14 Å. There are a spread of Na–O bond distances ranging from 2.16–3.04 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two V+4.67+ and seven O2- atoms. There are one shorter (2.12 Å) and one longer (2.31 Å) Na–V bond lengths. There are a spread of Na–O bond distances ranging from 2.15–3.05 Å. In the twenty-eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Mo2+ and five O2- atoms. The Na–Mo bond length is 2.15 Å. There are a spread of Na–O bond distances ranging from 2.19–3.14 Å. There are twenty-four inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.38 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.94–2.52 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 1.93–2.48 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–2.04 Å. In the fifth V+4.67+ site, V+4.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.09 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. In the seventh V+4.67+ site, V+4.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.87–2.13 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. In the ninth V+4.67+ site, V+4.67+ is bonded in a 1-coordinate geometry to one K1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.58–2.60 Å. In the tenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.54 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.57 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.53 Å. In the thirteenth V+4.67+ site, V+4.67+ is bonded in a 1-coordinate geometry to one K1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.60 Å. In the fourteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.55 Å. In the fifteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.55 Å. In the sixteenth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.53 Å. In the seventeenth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–2.54 Å. In the eighteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.58 Å. In the nineteenth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.78–2.54 Å. In the twentieth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.56 Å. In the twenty-first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to one K1+, one Na1+, and four O2- atoms. There are a spread of V–O bond distances ranging from 1.80–2.54 Å. In the twenty-second V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.60 Å. In the twenty-third V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.54 Å. In the twenty-fourth V+4.67+ site, V+4.67+ is bonded in a 3-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.57 Å. There are eight inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.61 Å. In the second Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to one K1+, one Na1+, and six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.51 Å. In the third Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to two Na1+ and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.45 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to one K1+, one Na1+, and six O2- atoms. There are a spread of Mo–O bond distances ranging from 2.12–2.57 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–1.89 Å. In the seventh Mo2+ site, Mo2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.89–1.99 Å. In the eighth Mo2+ site, Mo2+ is bonded in a distorted rectangular see
36 MATERIALS SCIENCE↗
Materials Data on La5Sm3VCr7O20 by Materials Project
Sm3La5VCr7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.46 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.42 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.21–2.47 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.47 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.42 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 2.18–2.52 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.50–2.36 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.55–2.33 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Sm–O bond distances ranging from 1.52–2.34 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.54–2.93 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 1.54–2.82 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.14–2.64 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.70 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.60 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.24–2.92 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.44 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.85 Å. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.88 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.83 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.61–2.50 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.58–3.06 Å. In the twelfth La3+ site, La3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of La–O bond distances ranging from 1.59–2.60 Å. In the thirteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.59–2.94 Å. In the fourteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.67–2.80 Å. In the fifteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.55–2.85 Å. In the sixteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.64–2.81 Å. In the seventeenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.57–2.95 Å. In the eighteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.62–2.82 Å. In the nineteenth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.60–2.80 Å. In the twentieth La3+ site, La3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.61–2.83 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.72 Å. In the third V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.47 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.58 Å. There are twenty-eight inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.58–2.07 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–2.12 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.07 Å. In the fourth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–2.05 Å. In the fifth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.08 Å. In the sixth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–2.04 Å. In the seventh Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.56–2.09 Å. In the eighth Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–2.03 Å. In the ninth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.17–2.59 Å. In the tenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.68 Å. In the eleventh Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.51 Å. In the twelfth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.63 Å. In the thirteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.15–2.64 Å. In the fourteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.70 Å. In the fifteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.67 Å. In the sixteenth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.65 Å. In the seventeenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.27–2.82 Å. In the eighteenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.27–2.65 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.21–2.77 Å. In the twentieth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.32–2.72 Å. In the twenty-first Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.29–2.75 Å. In the twenty-second Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.31–2.73 Å. In the twenty-third Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.25–2.70 Å. In the twenty-fourth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.22–2.71 Å. In the twenty-fifth Cr2+ site, Cr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.19–2.72 Å. In the twenty-sixth Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.23–2.73 Å. In the twenty-seventh Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.30–2.69 Å. In the twenty-eighth Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.26–2.70 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.79 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.79 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ and one O2- atom. The O–O bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two Cr2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and two Cr2+ atoms. In the fourteenth O2- site, O2- is bon
36 MATERIALS SCIENCE↗
Materials Data on Sr3Ca5Mn7FeO20 by Materials Project
Sr3Ca5Mn7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.79–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.83–2.91 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.93–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.86 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.68–2.50 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.05 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.74–3.10 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.65–2.99 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.66–2.99 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.83–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.81–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.80–2.70 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.90–2.92 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.74–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.79–2.84 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.71–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.85–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.86–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.38 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.36 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.57–2.30 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.56–2.38 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.62–3.05 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.47 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.61–2.89 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.60–2.89 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.59–3.08 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.55–2.95 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.76–1.97 Å. In the fourth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (2.01 Å) Mn–O bond length. In the fifth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–1.97 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the seventh Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eighth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the tenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.12 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.56 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.58 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.18 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.34 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.51 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.30 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.07 Å) Mn–O bond lengths. In the twenty-second Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.73 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.76 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.61 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.74 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.76 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.72 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.75 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.77–1.98 Å. In the second Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.01 Å. In the third Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–1.99 Å. In the fourth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 1.91 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.91 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 2.00 Å. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.98 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Mn3+ and one O2- atom. The O–O bond length is 1.97 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one Fe3+, and one O2- atom. The O–O bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, one Mn3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Mn3+, and one Fe3+ atom. In the twelfth O2- site, O2
36 MATERIALS SCIENCE↗
Materials Data on Ca7MgMn7FeO20 by Materials Project
Ca7MgMn7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.32–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Mn3+, one Fe3+, and five O2- atoms. The Ca–Mn bond length is 2.31 Å. The Ca–Fe bond length is 2.17 Å. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.30–3.08 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.40 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.36 Å. The Ca–Fe bond length is 2.18 Å. There are a spread of Ca–O bond distances ranging from 2.27–3.06 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.90–2.56 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.93 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–2.85 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.95–2.49 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.90 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.39 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.84 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.02–2.75 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.89 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.73 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.84 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.78 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.89 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.86 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.94–2.80 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.18 Å) and one longer (2.23 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.05–2.65 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.13 Å) and one longer (2.27 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.11–2.60 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.27 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.11–2.61 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.69–2.25 Å. There are twenty-eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.87 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–1.89 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.86 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–1.91 Å. In the fifth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.88 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.36 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.31 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.31 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.34 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.67 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.84 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.80–2.61 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.66 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.65 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.83 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.65 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.62 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.79 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are two shorter (2.05 Å) and one longer (2.10 Å) Mn–O bond lengths. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.63 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.80 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–1.89 Å. In the third Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81
36 MATERIALS SCIENCE↗
Materials Data on Sr2Ca2MnFe3O10 by Materials Project
Sr2Ca2MnFe3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.19–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.10–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.13–2.89 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.15–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.88 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.47 Å. The Sr–Fe bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.93 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.41 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.34–2.89 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.43 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.28 Å) and one longer (2.40 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.32–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.41 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.95 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.42 Å. The Sr–Fe bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.42–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.28 Å) and one longer (2.42 Å) Sr–Fe bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Sr–Mn bond length is 2.42 Å. The Sr–Fe bond length is 2.29 Å. There are a spread of Sr–O bond distances ranging from 2.39–2.97 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–3.07 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Ca–Mn bond length is 2.56 Å. There are a spread of Ca–O bond distances ranging from 1.98–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–3.11 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.60 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.82 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.92 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and five O2- atoms. There are one shorter (2.19 Å) and one longer (2.44 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.75 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.35 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.02 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.41 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.19–3.10 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.38 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.15–3.05 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Fe3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.44 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–3.08 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.44 Å. The Ca–Fe bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.29–3.00 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Fe3+ and six O2- atoms. There are one shorter (2.21 Å) and one longer (2.43 Å) Ca–Fe bond lengths. There are a spread of Ca–O bond distances ranging from 2.17–2.93 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Mn3+, one Fe3+, and seven O2- atoms. The Ca–Mn bond length is 2.42 Å. The Ca–Fe bond length is 2.23 Å. There are a spread of Ca–O bond distances ranging from 2.27–3.02 Å. There are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.63 Å. In the second Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.60 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.61 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.62 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.56 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.61 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. There are twenty-four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.46 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the third Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.46 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.55 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.46 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.55 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.44 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.60 Å. In the ninth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.91 Å. In the tenth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. In the fourteenth Fe3+ site, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fifteenth Fe3+ site, Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–1.90 Å. In the sixteenth Fe3+ site, Fe3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. In the seventeenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.63 Å. In the eighteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.61 Å. In the nineteenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.62 Å. In the twentieth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.62 Å. In the twenty-first Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.62 Å. In the twenty-second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.63 Å. In the twenty-third
36 MATERIALS SCIENCE↗
Materials Data on Sr4Ca4Fe3(CoO4)5 by Materials Project
Sr4Ca4Fe3(CoO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Fe3+ and five O2- atoms. The Sr–Fe bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.14–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.09–2.99 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and five O2- atoms. The Sr–Fe bond length is 2.67 Å. The Sr–Co bond length is 2.41 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co3+ and five O2- atoms. The Sr–Co bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.10–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.77 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co3+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.11–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.11–2.90 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.49 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.92 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.28 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.86 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.47 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.89 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.33 Å. There are a spread of Sr–O bond distances ranging from 2.30–2.95 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.26 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.43 Å. The Sr–Co bond length is 2.27 Å. There are a spread of Sr–O bond distances ranging from 2.36–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.42 Å. The Sr–Co bond length is 2.30 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.94 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Sr–Fe bond length is 2.43 Å. The Sr–Co bond length is 2.26 Å. There are a spread of Sr–O bond distances ranging from 2.33–2.92 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.93 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.99 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.88 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.81 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.98–2.94 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.93 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.44 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.13–3.02 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.39 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–3.00 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.42 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–3.06 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one Fe3+, one Co3+, and six O2- atoms. The Ca–Fe bond length is 2.39 Å. The Ca–Co bond length is 2.18 Å. There are a spread of Ca–O bond distances ranging from 2.20–3.07 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.42 Å. The Ca–Co bond length is 2.22 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.98 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.45 Å. The Ca–Co bond length is 2.21 Å. There are a spread of Ca–O bond distances ranging from 2.25–3.06 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Co3+ and seven O2- atoms. There are one shorter (2.24 Å) and one longer (2.41 Å) Ca–Co bond lengths. There are a spread of Ca–O bond distances ranging from 2.16–3.03 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to one Fe3+, one Co3+, and seven O2- atoms. The Ca–Fe bond length is 2.41 Å. The Ca–Co bond length is 2.20 Å. There are a spread of Ca–O bond distances ranging from 2.25–3.06 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.58 Å. In the second Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.61 Å. In the third Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.85–2.59 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.58 Å. In the fifth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.60 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.63 Å. In the seventh Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.84–2.59 Å. In the eighth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.76–2.61 Å. In the ninth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.86–2.60 Å. In the tenth Fe3+ site, Fe3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.59 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.75–2.63 Å. In the twelfth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.62 Å. There are twenty inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.59 Å. In the second Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.49 Å. In the third Co3+ site, Co3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.48 Å. In the fourth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.69 Å. In the fifth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.62 Å. In the sixth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.61 Å. In the seventh Co3+ site, Co3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Co–O bond distances ranging from 2.03–2.52 Å. In the eighth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.47 Å. In the ninth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. In the tenth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the eleventh Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the twelfth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. In the thirteenth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the fourteenth Co3+ site, Co3+ is bonded in a rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the fifteenth Co3+ site, Co3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–1.91 Å. In the sixteenth Co3+ site, Co3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.02 Å. In the seventeenth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.50 Å. In the eighteenth Co3+ site, Co3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.50 Å. In the n
36 MATERIALS SCIENCE↗
Materials Data on SrCaMn2O5 by Materials Project
SrCaMn2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.45 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.33–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.25–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.33–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.28–2.99 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.29 Å) and one longer (2.41 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.36–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.27–3.06 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.30 Å) and one longer (2.44 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.29 Å) and one longer (2.45 Å) Sr–Mn bond lengths. There are a spread of Sr–O bond distances ranging from 2.34–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.18–2.86 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.22–2.79 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.22–2.83 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.21–2.85 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.20–2.83 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.76 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.21–2.82 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Mn3+ and five O2- atoms. The Sr–Mn bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.85 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.21 Å) and one longer (2.46 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.25 Å) and one longer (2.53 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.22 Å) and one longer (2.43 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.14–3.02 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.49 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.18–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.45 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–2.94 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.22 Å) and one longer (2.43 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.26–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.86 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–3.00 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.02–2.93 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.94 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.96 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.07–2.90 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.93 Å. There are thirty-two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–1.90 Å. In the fourth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fifth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.94 Å. In the sixth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.90 Å. In the eighth Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.44 Å. In the tenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.65 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.63 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.46 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Sr2+, one Ca2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.37 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.64 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.54 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.63 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.53 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.63 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.85–2.51 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.65 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.50 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.60 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.61 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.60 Å. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 4-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.55 Å. In the twenty-ninth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.60 Å. In the thirtieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.53 Å. In the thirty-first Mn3+ site, Mn3+ is bonded in a 5-coord
36 MATERIALS SCIENCE↗
Materials Data on CuAg64Hg3(As4S15)4 by Materials Project
Ag64CuHg3(As4S15)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.13 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.98 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the fourth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.58 Å. In the sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.58 Å. In the seventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.76 Å. In the eighth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.77 Å. In the ninth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ag–S bond lengths. In the tenth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. Both Ag–S bond lengths are 2.49 Å. In the eleventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. In the twelfth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.84 Å. In the thirteenth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.81 Å. In the fourteenth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. In the fifteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.64 Å. In the sixteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.64 Å. In the seventeenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.61 Å. In the eighteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the nineteenth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.63 Å. In the twentieth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.63 Å. In the twenty-first Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.60 Å. In the twenty-second Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.07 Å. In the twenty-third Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.85 Å. In the twenty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.82 Å. In the twenty-fifth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.97 Å. In the twenty-sixth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.92 Å. In the twenty-seventh Ag site, Ag is bonded in a 2-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.96 Å. In the twenty-eighth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the twenty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.59 Å. In the thirtieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.83 Å. In the thirty-first Ag site, Ag is bonded in a distorted linear geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the thirty-second Ag site, Ag is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.71 Å. In the thirty-third Ag site, Ag is bonded in a distorted tetrahedral geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.71 Å. In the thirty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.86 Å. In the thirty-fifth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.88 Å. In the thirty-sixth Ag site, Ag is bonded in a distorted linear geometry to two S atoms. Both Ag–S bond lengths are 2.49 Å. In the thirty-seventh Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the thirty-eighth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the thirty-ninth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.83 Å. In the fortieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.77 Å. In the forty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.82 Å. In the forty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.89 Å. In the forty-third Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.56–2.90 Å. In the forty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.83 Å. In the forty-fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the forty-sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to one As and three S atoms. The Ag–As bond length is 3.20 Å. There are a spread of Ag–S bond distances ranging from 2.48–2.57 Å. In the forty-seventh Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.07 Å. In the forty-eighth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.99 Å. In the forty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.62 Å. In the fiftieth Ag site, Ag is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. In the fifty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.73 Å. In the fifty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.79 Å. In the fifty-third Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.08 Å. In the fifty-fourth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.05 Å. In the fifty-fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.59 Å. In the fifty-sixth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.58 Å. In the fifty-seventh Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.56 Å. In the fifty-eighth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.56 Å. In the fifty-ninth Ag site, Ag is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.14 Å. In the sixtieth Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–3.03 Å. In the sixty-first Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.93 Å. In the sixty-second Ag site, Ag is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.93 Å. In the sixty-third Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.62 Å. In the sixty-fourth Ag site, Ag is bonded in a distorted trigonal planar geometry to three S atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.61 Å. Cu is bonded in a linear geometry to two S atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) Cu–S bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. In the second Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. In the third Hg site, Hg is bonded in a linear geometry to two S atoms. Both Hg–S bond lengths are 2.45 Å. There are sixteen inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As site, As is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. In the fifth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the sixth As site, As is bonded in a 4-coordinate geometry to one Ag and three S atoms. There are two shorter (2.28 Å) and one longer (2.29 Å) As–S bond lengths. In the seventh As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the eighth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. All As–S bond lengths are 2.28 Å. In the ninth As site, As is bonded in a 3-coordinate geometry to three S atoms. All As–S bond lengths are 2.29 Å. In the tenth As site, As i
36 MATERIALS SCIENCE↗
Materials Data on Ca7MgMn8O20 by Materials Project
Ca7MgMn8O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.21–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.24–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.18 Å) and one longer (2.32 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.20–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–2.98 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.18 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.27–3.06 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.36 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–3.09 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.23 Å) and one longer (2.37 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.19 Å) and one longer (2.39 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.28–3.02 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two Mn3+ and six O2- atoms. There are one shorter (2.20 Å) and one longer (2.34 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–2.94 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.20 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.25–3.05 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Mn3+ and seven O2- atoms. There are one shorter (2.17 Å) and one longer (2.38 Å) Ca–Mn bond lengths. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.55 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.92 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.96 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.47 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.01–2.90 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.91–2.40 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.99–2.95 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.05–2.76 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.90–2.89 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.00–2.71 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 1.89–2.68 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.04–2.83 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.95–2.79 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.97–2.86 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 1.96–2.80 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.15 Å) and one longer (2.22 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.13 Å) and one longer (2.27 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.08–2.65 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to two Mn3+ and five O2- atoms. There are one shorter (2.11 Å) and one longer (2.25 Å) Mg–Mn bond lengths. There are a spread of Mg–O bond distances ranging from 2.08–2.67 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.61–2.23 Å. There are thirty-two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–1.83 Å. In the second Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.89 Å. In the third Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–1.90 Å. In the fourth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.88 Å) Mn–O bond length. In the fifth Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–1.83 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.89 Å. In the seventh Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–1.88 Å. In the eighth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–1.89 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.38 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.21 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.28 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to one Ca2+, one Mg2+, and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.30 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.34 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.33 Å. In the seventeenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.78–2.68 Å. In the eighteenth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.68 Å. In the nineteenth Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.81–2.62 Å. In the twentieth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.83 Å. In the twenty-first Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.84–2.65 Å. In the twenty-second Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.64 Å. In the twenty-third Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–2.65 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.10 Å. In the twenty-fifth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the twenty-sixth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.63 Å. In the twenty-seventh Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are two shorter (2.07 Å) and one longer (2.11 Å) Mn–O bond lengths. In the twenty-eighth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.81 Å. In the twenty-ninth Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Ca2+ and three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the thirtieth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to one Ca2+ and four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.64 Å. In the thirty-first Mn3+ site, Mn3+ is bonded in a 3-coordinate geometry to one Mg2+ and three O2- atoms. There are a spread of Mn–O bond distances rangi
36 MATERIALS SCIENCE↗