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DOE OSTI2020

Materials Data on RbSb2 by Materials Project

RbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of Rb–Sb bond distances ranging from 3.86–4.02 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five equivalent Rb and two equivalent Sb atoms to form distorted SbRb5Sb2 pentagonal bipyramids that share corners with four equivalent SbRb5Sb2 pentagonal bipyramids, corners with nine equivalent SbRb3Sb3 pentagonal pyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb3Sb3 pentagonal pyramids, and faces with three equivalent SbRb5Sb2 pentagonal bipyramids. Both Sb–Sb bond lengths are 2.88 Å. In the second Sb site, Sb is bonded to three equivalent Rb and three Sb atoms to form distorted SbRb3Sb3 pentagonal pyramids that share corners with nine equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, and edges with four equivalent SbRb3Sb3 pentagonal pyramids. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb8Ge3Sb5 by Materials Project

Yb8Ge3Sb5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to three Ge and four Sb atoms. There are two shorter (2.98 Å) and one longer (3.39 Å) Yb–Ge bond lengths. There are two shorter (3.16 Å) and two longer (3.22 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.10–3.73 Å. In the third Yb site, Yb is bonded to one Ge and six Sb atoms to form a mixture of distorted corner, edge, and face-sharing YbGeSb6 pentagonal bipyramids. The Yb–Ge bond length is 3.18 Å. There are a spread of Yb–Sb bond distances ranging from 3.15–3.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to eight Yb atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7Sb3 by Materials Project

Lu7Sb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to one Lu and four Sb atoms. The Lu–Lu bond length is 3.70 Å. There are a spread of Lu–Sb bond distances ranging from 2.98–3.42 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to four equivalent Sb atoms. All Lu–Sb bond lengths are 3.10 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Lu and three Sb atoms. Both Lu–Lu bond lengths are 3.42 Å. There are two shorter (3.12 Å) and one longer (3.30 Å) Lu–Sb bond lengths. In the fourth Lu site, Lu is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing LuSb5 trigonal bipyramids. There are a spread of Lu–Sb bond distances ranging from 2.99–3.21 Å. In the fifth Lu site, Lu is bonded to twelve Lu atoms to form distorted face-sharing LuLu12 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuSb2 by Materials Project

EuSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu3+ is bonded in a 10-coordinate geometry to ten Sb+1.50- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.66 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to six equivalent Eu3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.02 Å) and two longer (3.44 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Sb3 by Materials Project

Er5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.99–3.47 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.98–3.29 Å. In the fourth Er site, Er is bonded to five Sb atoms to form distorted edge-sharing ErSb5 square pyramids. There are a spread of Er–Sb bond distances ranging from 3.09–3.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl27F13 by Materials Project

SbCl3Sb3Cl10F3(Sb2Cl7F5)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one antimony trichloride molecule; one Sb3Cl10F3 cluster; and one Sb2Cl7F5 ribbon oriented in the (1, 0, 0) direction. In the Sb3Cl10F3 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted octahedral geometry to four Cl1- and two F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.35–2.44 Å. There is one shorter (1.94 Å) and one longer (2.03 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded in a 1-coordinate geometry to two Cl1- and two F1- atoms. There are one shorter (2.37 Å) and one longer (2.87 Å) Sb–Cl bond lengths. There are one shorter (1.92 Å) and one longer (2.48 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.33–2.51 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cl1- and one F1- atom. There are one shorter (2.03 Å) and one longer (2.91 Å) Cl–Cl bond lengths. The Cl–F bond length is 3.40 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb2Cl7F5 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.34–2.86 Å. There are a spread of Sb–F bond distances ranging from 1.90–1.92 Å. In the second Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.34 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Sb–Cl bond length is 2.39 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded in a distorted trigonal bipyramidal geometry to two Cl1- and three F1- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–1.95 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.00 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Cl–F bond lengths. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- and one F1- atom. The Cl–F bond length is 3.20 Å. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sb5+ and one Cl1- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cl1- and two F1- atoms. The Cl–Cl bond length is 2.01 Å. There are one shorter (3.31 Å) and one longer (3.33 Å) Cl–F bond lengths. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cl1- and one F1- atom. The Cl–Cl bond length is 2.02 Å. The Cl–F bond length is 3.39 Å. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two Cl1- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb3 by Materials Project

BaSb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+0.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.84 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Sb+0.67- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sb–Sb bond lengths. In the second Sb+0.67- site, Sb+0.67- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb+0.67- atoms. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSb2 by Materials Project

YbSb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to ten Sb+1.50- atoms. There are a spread of Yb–Sb bond distances ranging from 3.23–3.60 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to six equivalent Yb3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4O5F2 by Materials Project

Sb4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Sb4O5F2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.09–2.67 Å. The Sb–F bond length is 2.63 Å. In the second Sb3+ site, Sb3+ is bonded to four O2- and one F1- atom to form distorted corner-sharing SbO4F square pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.70 Å. The Sb–F bond length is 2.10 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.31 Å. The Sb–F bond length is 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.32 Å. In the fifth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.27 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.03 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. The Sb–F bond length is 2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. The Sb–F bond length is 2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(SbPd2)4 by Materials Project

Dy3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Dy–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.34 Å) Dy–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Dy and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Dy and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.93 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Dy and eight Pd atoms to form SbDy4Pd8 cuboctahedra that share corners with four equivalent SbDy4Pd8 cuboctahedra, edges with two equivalent SbDy6 octahedra, and faces with eight equivalent SbDy4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Dy atoms to form edge-sharing SbDy6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSb2 by Materials Project

PrSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Pr–Sb bond distances ranging from 3.21–3.50 Å. 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 five equivalent Pr3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.85 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.11 Å) and two longer (3.18 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Sb atoms. There are one shorter (3.04 Å) and two longer (3.15 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are two shorter (3.06 Å) and two longer (3.17 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are a spread of Mg–Sb bond distances ranging from 3.05–3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Sb atoms. There are two shorter (3.04 Å) and two longer (3.05 Å) Mg–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to seven Mg atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Sb3O8 by Materials Project

Sm8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.42–3.60 Å. There are a spread of Sm–O bond distances ranging from 2.27–2.39 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) Sm–Sb bond lengths. There are a spread of Sm–O bond distances ranging from 2.29–2.52 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Sm–Sb bond lengths. There are three shorter (2.28 Å) and one longer (2.39 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.37–3.52 Å. There are a spread of Sm–O bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Sm3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Sm3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sm3+ atoms. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8Sb7Se8Cl29 by Materials Project

Ga8Sb7Se8Cl29 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ga8Sb7Se8Cl29 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.15–2.24 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.33 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.15–2.36 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.36 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.34 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form edge-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.17 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–2.74 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.69–2.75 Å. There are a spread of Sb–Cl bond distances ranging from 3.16–3.31 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.73 Å. There are one shorter (3.15 Å) and one longer (3.25 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.63–2.76 Å. There are one shorter (3.22 Å) and one longer (3.26 Å) Sb–Cl bond lengths. In the sixth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.71–2.74 Å. There are one shorter (3.06 Å) and one longer (3.11 Å) Sb–Cl bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.76 Å. There are one shorter (3.21 Å) and one longer (3.31 Å) Sb–Cl bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.57–3.74 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Se–Cl bond length is 3.43 Å. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.49–3.70 Å. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are twenty-nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Se2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SbPd2)4 by Materials Project

Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSb2 by Materials Project

NdSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.47 Å. 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 five equivalent Nd3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.84 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.11 Å) and two longer (3.15 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Mg21Sb16 by Materials Project

Mg21Sm3Sb16 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are eleven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six MgSb4 tetrahedra. All Mg–Sb bond lengths are 3.13 Å. In the second Mg2+ site, Mg2+ is bonded to six Sb3- atoms to form MgSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six MgSb4 tetrahedra. There are three shorter (3.09 Å) and three longer (3.16 Å) Mg–Sb bond lengths. In the third Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SmSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are three shorter (2.86 Å) and one longer (2.90 Å) Mg–Sb bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SmSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are three shorter (2.86 Å) and one longer (2.90 Å) Mg–Sb bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent SmSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–58°. All Mg–Sb bond lengths are 2.87 Å. In the sixth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are three shorter (2.87 Å) and one longer (2.97 Å) Mg–Sb bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Mg–Sb bond lengths are 3.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are three shorter (2.84 Å) and one longer (2.97 Å) Mg–Sb bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are three shorter (2.84 Å) and one longer (2.97 Å) Mg–Sb bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with three equivalent MgSb6 octahedra, corners with three equivalent SmSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.83 Å) and one longer (2.98 Å) Mg–Sb bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four Sb3- atoms to form MgSb4 tetrahedra that share corners with six MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are three shorter (2.87 Å) and one longer (2.97 Å) Mg–Sb bond lengths. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six Sb3- atoms to form SmSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent SmSb6 octahedra, and edges with six MgSb4 tetrahedra. There are three shorter (3.23 Å) and three longer (3.24 Å) Sm–Sb bond lengths. In the second Sm2+ site, Sm2+ is bonded to six equivalent Sb3- atoms to form SmSb6 octahedra that share corners with twelve MgSb4 tetrahedra, edges with six equivalent SmSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Sm–Sb bond lengths are 3.24 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Mg2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Mg2+ atoms. In the third Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form distorted edge-sharing SbMg7 pentagonal bipyramids. In the fourth Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Sm2+ atoms to form a mixture of distorted corner and edge-sharing SbSm3Mg4 pentagonal bipyramids. In the fifth Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Sm2+ atoms to form a mixture of distorted corner and edge-sharing SbSm3Mg4 pentagonal bipyramids. In the sixth Sb3- site, Sb3- is bonded to four Mg2+ and three equivalent Sm2+ atoms to form a mixture of distorted corner and edge-sharing SbSm3Mg4 pentagonal bipyramids. In the seventh Sb3- site, Sb3- is bonded to seven Mg2+ atoms to form a mixture of distorted corner and edge-sharing SbMg7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Sb3O8 by Materials Project

Ho8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.26–3.46 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.21 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.25 Å. There are three shorter (2.21 Å) and one longer (2.31 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.30–3.50 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗