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DOE OSTI2020

Materials Data on Ho9Sb5CO4 by Materials Project

Ho9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The Ho–C bond length is 2.26 Å. There are four shorter (3.19 Å) and one longer (3.23 Å) Ho–Sb bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Ho–Sb bond distances ranging from 3.11–3.18 Å. The Ho–O bond length is 2.21 Å. In the third Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The Ho–C bond length is 2.42 Å. There are one shorter (3.39 Å) and one longer (3.44 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.21–2.31 Å. C4- is bonded to five Ho3+ atoms to form distorted CHo5 trigonal bipyramids that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, and edges with four equivalent OHo4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ho3+ atoms to form SbHo5 square pyramids that share corners with four equivalent OHo4 tetrahedra and a cornercorner with one CHo5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to seven Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, a cornercorner with one CHo5 trigonal bipyramid, an edgeedge with one OHo4 tetrahedra, and an edgeedge with one CHo5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Sb5CO4 by Materials Project

La9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.35 Å. There are four shorter (3.39 Å) and one longer (3.49 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.34–3.38 Å. The La–O bond length is 2.32 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The La–C bond length is 2.63 Å. There are one shorter (3.52 Å) and one longer (3.61 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.52 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one CLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one CLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.

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 Cs2Zr2ZnH12(OF2)6 by Materials Project

Cs2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+, two O2-, and five F1- atoms. The Cs–H bond length is 2.99 Å. There are one shorter (3.02 Å) and one longer (3.13 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.04–3.43 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.36 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSb4C2(OF11)2 by Materials Project

HgC2Sb4(OF11)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one HgC2Sb4(OF11)2 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 6-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Hg–C bond lengths are 2.11 Å. There are two shorter (2.65 Å) and two longer (2.74 Å) Hg–F bond lengths. C4+ is bonded in a distorted single-bond geometry to one Hg2+ and one O2- atom. The C–O bond length is 1.13 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one Sb4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr46(BC3)3 by Materials Project

Cr46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. Both Cr–C bond lengths are 2.14 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.53 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.12 Å. In the fifth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the sixth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two B atoms. The Cr–Cr bond length is 2.48 Å. Both Cr–B bond lengths are 2.13 Å. In the seventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the eighth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.62 Å. Both Cr–C bond lengths are 2.13 Å. In the ninth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the tenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the eleventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.65 Å. Both Cr–C bond lengths are 2.11 Å. In the twelfth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the thirteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the fourteenth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. Both Cr–C bond lengths are 2.13 Å. In the fifteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the sixteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the seventeenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the eighteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the nineteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twentieth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twenty-first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the twenty-second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the twenty-third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the twenty-fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the twenty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the twenty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the twenty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the twenty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are a spread of Cr–C bond distances ranging from 2.08–2.10 Å. In the twenty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirtieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-first Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirty-second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. All Cr–C bond lengths are 2.09 Å. In the thirty-fourth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the thirty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.09 Å. In the thirty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.41 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Cr–C bond lengths. In the fortieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the forty-first Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and one B atom. The Cr–B bond length is 2.76 Å. In the forty-second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and two B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Cr–B bond lengths. In the forty-third Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fourth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fifth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-sixth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the second B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the third B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe46(BC3)3 by Materials Project

Fe46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.10 Å. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the sixth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two B atoms. The Fe–Fe bond length is 2.50 Å. Both Fe–B bond lengths are 2.11 Å. In the seventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the eighth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.56 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the fourteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the fifteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.54 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the seventeenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.11 Å. The Fe–C bond length is 2.10 Å. In the eighteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the twentieth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–C bond lengths are 2.12 Å. In the twenty-first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the twenty-second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the twenty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the twenty-seventh Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Fe–C bond lengths. In the twenty-eighth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the twenty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–C bond lengths. In the thirtieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. All Fe–C bond lengths are 2.05 Å. In the thirty-first Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-second Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-third Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-fourth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the thirty-fifth Fe site, Fe is bonded in a 3-coordinate geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the thirty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.05 Å. In the thirty-eighth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–C bond lengths. In the fortieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the forty-first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-second Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-third Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fourth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-sixth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms.

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Materials Data on CoHgC4(SN)4 by Materials Project

CoHgC4(NS)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Co2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Co–N bond lengths are 1.91 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Co2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

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Materials Data on ZnHgC4(SN)4 by Materials Project

ZnHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.62 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

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Materials Data on FeHgC4(SN)4 by Materials Project

FeHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Fe–N bond lengths are 1.95 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.64 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Fe2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

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Materials Data on MnHgC4(SN)4 by Materials Project

MnHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Mn–N bond lengths are 2.03 Å. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

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Materials Data on ZnCdC4(SN)4 by Materials Project

ZnCd(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cd–S bond lengths are 2.60 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom.

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Materials Data on CdHgC4(SN)4 by Materials Project

CdHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

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Materials Data on B5H12NO12 by Materials Project

B5O6(OH)4NH4(H2O)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four ammonium molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom.

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Materials Data on BaRu2Xe5F22 by Materials Project

BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaRu2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom.

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Materials Data on Fe22B6W by Materials Project

WFe22B6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All W–Fe bond lengths are 2.45 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the third Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. The Fe–Fe bond length is 2.40 Å. All Fe–B bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded to one W and three equivalent B atoms to form corner-sharing FeB3W tetrahedra. All Fe–B bond lengths are 2.09 Å. In the fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. B is bonded in a 8-coordinate geometry to eight Fe atoms.

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