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DOE OSTI2020

Materials Data on Sm6MnS10 by Materials Project

Sm6MnS10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.25 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.17 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.19 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.17 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.45 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.16 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.24 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.14 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.19 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.06 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.11 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.06 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.17 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.27 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.15 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.10 Å. In the twenty-first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the twenty-second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.18 Å. In the twenty-third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–3.19 Å. In the twenty-fourth Sm3+ site, Sm3+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.11 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Mn–S bond distances ranging from 2.58–3.14 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.49–3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.54–3.35 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mn–S bond distances ranging from 2.50–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sm3+ and two Mn2+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ and one Mn2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the twentieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-second S2- site, S2- is bonded to four Sm3+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SSm4Mn square pyramids. In the twenty-third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-fourth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 square pyramids. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the twenty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirtieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-first S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three SSm4Mn square pyramids, edges with four SSm5 square pyramids, and a faceface with one SSm5 square pyramid. In the thirty-second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the thirty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the thirty-fifth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-seventh S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the thirty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Sm3+ and one Mn2+ atom. In the fortieth S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5(CO4)3 by Materials Project

Pb5(CO4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Pb5(CO4)3 sheets oriented in the (0, 0, 1) direction. there are fifteen inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.32 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.99 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 6-coordinate geometry to three O2- atoms. There are one shorter (2.28 Å) and two longer (2.31 Å) Pb–O bond lengths. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.80 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the sixth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.81 Å. In the seventh Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. In the eighth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.85 Å. In the ninth Pb+2.40+ site, Pb+2.40+ is bonded in a distorted hexagonal pyramidal geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.79 Å. In the tenth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.73 Å. In the eleventh Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.76 Å. In the twelfth Pb+2.40+ site, Pb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.76 Å. In the thirteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.87 Å. In the fourteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.86 Å. In the fifteenth Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.86 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.40+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.40+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms. In the thirty-third O2- site, O2- is bonded in a tetrahedral geometry to four Pb+2.40+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.40+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Re2Si3)4 by Materials Project

Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Zr3Te16 by Materials Project

Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr+3.33+ atom. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.82 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Rb1+, two Zr+3.33+, and two Te+0.88- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3FeSb2(PO4)6 by Materials Project

Ti3FeSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Ti–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.24 Å) Fe–O bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.50 Å) Sb–O bond lengths. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zr3Te16 by Materials Project

Cs4Zr3Te16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Cs1+ and nine Te+0.88- atoms. The Cs–Cs bond length is 4.27 Å. There are a spread of Cs–Te bond distances ranging from 3.76–4.49 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Cs1+ and eight Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.25 Å. There are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.93–3.15 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.05 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.91–3.15 Å. There are sixteen inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Te–Te bond lengths. In the second Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.80 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to one Cs1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+3.33+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Cs1+, one Zr+3.33+, and one Te+0.88- atom. In the seventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the ninth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+ and two Zr+3.33+ atoms. In the tenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the eleventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the twelfth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.98 Å. In the thirteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.81 Å. In the fourteenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the fifteenth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. In the sixteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnV3Sb2(PO4)6 by Materials Project

V3MnSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.05 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) V–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.26 Å) Mn–O bond lengths. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.42 Å) Sb–O bond lengths. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb+0.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Materials Data on Li4V3CrO8 by Materials Project

Li4V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and six O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and four O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.47 Å. In the second V3+ site, V3+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V3+ site, V3+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.46 Å. In the fourth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.50 Å. Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two V3+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two equivalent V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Cu2Sb(PO4)6 by Materials Project

Ti3Cu2Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.38 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.39 Å) Cu–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+1.50+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cu2Sn(PO4)6 by Materials Project

Mn3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.02 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Mn–O bond length. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.26 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.25 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.07 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeAs by Materials Project

LiFeAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to three equivalent Fe2+ and five equivalent As3- atoms to form LiFe3As5 hexagonal bipyramids that share corners with two equivalent LiFe3As5 hexagonal bipyramids, corners with three equivalent AsLi5Fe3 hexagonal bipyramids, edges with three equivalent AsLi5Fe3 hexagonal bipyramids, and edges with twelve equivalent LiFe3As5 hexagonal bipyramids. All Li–Fe bond lengths are 2.52 Å. There are three shorter (2.52 Å) and two longer (2.57 Å) Li–As bond lengths. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Li1+ and three equivalent As3- atoms. All Fe–As bond lengths are 2.52 Å. As3- is bonded to five equivalent Li1+ and three equivalent Fe2+ atoms to form AsLi5Fe3 hexagonal bipyramids that share corners with two equivalent AsLi5Fe3 hexagonal bipyramids, corners with three equivalent LiFe3As5 hexagonal bipyramids, edges with three equivalent LiFe3As5 hexagonal bipyramids, and edges with twelve equivalent AsLi5Fe3 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.18 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.07 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.16 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.79 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.22 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.93 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.46 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.56 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.44 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.46 Å) and one longer (2.53 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.43 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.93 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.20 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.19 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.64–3.15 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.21 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and eleven Si atoms. The Mg–Mg bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.77 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.83 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.74 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.62 Å) and two longer (2.68 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.71 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.53 Å. In the ninth Si site, Si is bonded in a distorted hexagonal bipyramidal geometry to five Mg and three Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.60 Å. In the twelfth Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.46 Å. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.01 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.00 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.96 Å. In the sixth Mg site, Mg is bonded in a tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.82 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.15 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.89 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.47 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.54 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.70 Å. In the fourth Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.50 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.71 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.48 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.12 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.94 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.03 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.06 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.02 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.53 Å. In the second Si site, Si is bonded in a distorted hexagonal planar geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.44 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.57 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.44 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the eighth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB11 by Materials Project

LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.40–2.75 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.01 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Li and six B atoms. There are two shorter (1.86 Å) and two longer (2.22 Å) B–B bond lengths. In the third B site, B is bonded in a 7-coordinate geometry to one Li and nine B atoms. There are a spread of B–B bond distances ranging from 1.81–2.32 Å. In the fourth B site, B is bonded in a distorted hexagonal planar geometry to six B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3CoSb2(PO4)6 by Materials Project

V3CoSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.07 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.25 Å) Co–O bond lengths. There are two inequivalent Sb+0.50+ sites. In the first Sb+0.50+ site, Sb+0.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.51 Å) Sb–O bond lengths. In the second Sb+0.50+ site, Sb+0.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.46 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Sb+0.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Sb+0.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(H2Se)2 by Materials Project

(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.

36 MATERIALS SCIENCE↗