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DOE OSTI2020

Materials Data on ZnFeSb by Materials Project

FeZnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe is bonded to six equivalent Zn and four equivalent Sb atoms to form distorted FeZn6Sb4 tetrahedra that share corners with four equivalent ZnFe6Sb4 tetrahedra, corners with six equivalent FeZn6Sb4 tetrahedra, edges with six equivalent ZnFe6Sb4 tetrahedra, and faces with twelve equivalent FeZn6Sb4 tetrahedra. All Fe–Zn bond lengths are 3.11 Å. All Fe–Sb bond lengths are 2.69 Å. Zn is bonded to six equivalent Fe and four equivalent Sb atoms to form distorted ZnFe6Sb4 tetrahedra that share corners with four equivalent FeZn6Sb4 tetrahedra, corners with six equivalent ZnFe6Sb4 tetrahedra, edges with six equivalent FeZn6Sb4 tetrahedra, and faces with twelve equivalent ZnFe6Sb4 tetrahedra. All Zn–Sb bond lengths are 2.69 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSbPd by Materials Project

GdPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (2.98 Å) and three longer (3.62 Å) Gd–Pd bond lengths. There are three shorter (3.17 Å) and three longer (3.37 Å) Gd–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Sb atoms. There are three shorter (2.77 Å) and one longer (3.03 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiSb by Materials Project

ErNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Er–Ni bond lengths are 2.73 Å. All Er–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.73 Å. Sb is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbRh2 by Materials Project

Rh2Sb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.68–2.99 Å. In the second Rh site, Rh is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing RhSb5 tetrahedra. There are a spread of Rh–Sb bond distances ranging from 2.61–3.27 Å. Sb is bonded in a 10-coordinate geometry to ten Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSbPd by Materials Project

ZrPdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Sb atoms. There are a spread of Zr–Pd bond distances ranging from 3.14–3.26 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.07 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Zr and four equivalent Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.75 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSbRh by Materials Project

TbRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Tb–Rh bond distances ranging from 3.10–3.35 Å. There are a spread of Tb–Sb bond distances ranging from 3.17–3.35 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.66–2.81 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbRh by Materials Project

CeRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Ce–Rh bond distances ranging from 2.94–3.40 Å. There are a spread of Ce–Sb bond distances ranging from 3.21–3.33 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.69–2.93 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb by Materials Project

Ce2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeSb5 square pyramids. There are four shorter (3.21 Å) and one longer (3.24 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Ce–Sb bond lengths are 3.28 Å. Sb is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Co3Sb4 by Materials Project

Th3Co3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sb atoms. All Th–Co bond lengths are 2.94 Å. There are four shorter (3.29 Å) and four longer (3.36 Å) Th–Sb bond lengths. Co is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sb atoms. All Co–Sb bond lengths are 2.67 Å. Sb is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Sb by Materials Project

Ag3Sb crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to eight Ag1+ and four equivalent Sb3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.26 Å. All Ag–Sb bond lengths are 3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to ten Ag1+ and two equivalent Sb3- atoms. There are four shorter (3.01 Å) and two longer (3.26 Å) Ag–Ag bond lengths. Both Ag–Sb bond lengths are 3.00 Å. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six Ag1+ and four equivalent Sb3- atoms. There are two shorter (3.03 Å) and two longer (3.08 Å) Ag–Sb bond lengths. Sb3- is bonded to ten Ag1+ and two equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing SbAg10Sb2 cuboctahedra. Both Sb–Sb bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg6Sb5Br7 by Materials Project

Hg6Sb5Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb1- and three equivalent Br1- atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Hg–Sb bond lengths. There are a spread of Hg–Br bond distances ranging from 3.40–3.60 Å. There are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to three equivalent Hg2+, one Sb1-, and one Br1- atom to form distorted SbHg3SbBr trigonal bipyramids that share corners with three equivalent SbHg3Sb tetrahedra and a cornercorner with one SbHg3SbBr trigonal bipyramid. The Sb–Sb bond length is 2.92 Å. The Sb–Br bond length is 3.15 Å. In the second Sb1- site, Sb1- is bonded in an octahedral geometry to six equivalent Br1- atoms. All Sb–Br bond lengths are 2.85 Å. In the third Sb1- site, Sb1- is bonded to three equivalent Hg2+ and one Sb1- atom to form corner-sharing SbHg3Sb tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb1- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one Sb1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sb3 by Materials Project

Sr5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing SrSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sr–Sb bond lengths are 3.50 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Sr–Sb bond distances ranging from 3.29–3.96 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li3Sb5(PO4)6 by Materials Project

Li3Sb5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.83 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.50 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.80 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.76 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.83 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3 by Materials Project

Zr5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.01 Å. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Sb3 by Materials Project

Ho5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Ho–Sb bond lengths are 3.18 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Ho–Sb bond distances ranging from 3.05–3.39 Å. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbCl2F3 by Materials Project

SbCl4Sb2Cl2F9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb2Cl2F9 clusters and four SbCl4 clusters. In each Sb2Cl2F9 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.10 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. 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+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. 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 each SbCl4 cluster, Sb5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SbI5F6 by Materials Project

SbF6(Sb(IF3)2)2(I)11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eleven hydriodic acid molecules, two Sb(IF3)2 clusters, and one SbF6 cluster. In each Sb(IF3)2 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent I+0.20+ sites. In the first I+0.20+ site, I+0.20+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.80 Å. In the second I+0.20+ site, I+0.20+ is bonded in a single-bond geometry to one F1- atom. The I–F bond length is 2.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I+0.20+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I+0.20+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb5O8 by Materials Project

NaSb5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.67 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.31 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.29 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.71 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two 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 distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Sb3+ atoms to form distorted edge-sharing ONa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Sb3+ atoms.

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