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DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb3O13 framework. In the Sb3O13 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.94–2.21 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom. In the seventh O site, O is bonded in a single-bond geometry to one Sb atom.

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Materials Data on Mn2Sb2PtAu by Materials Project

Mn2PtAuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted single-bond geometry to one Pt2- and six Sb+2.50- atoms. The Mn–Pt bond length is 2.68 Å. There are three shorter (3.18 Å) and three longer (3.26 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- and six Sb+2.50- atoms. All Mn–Pt bond lengths are 2.74 Å. There are three shorter (3.11 Å) and three longer (3.16 Å) Mn–Sb bond lengths. Pt2- is bonded in a body-centered cubic geometry to four Mn2+ and four Sb+2.50- atoms. There are one shorter (2.69 Å) and three longer (2.72 Å) Pt–Sb bond lengths. Au3+ is bonded to four Sb+2.50- atoms to form distorted corner-sharing AuSb4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.80 Å) Au–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Pt2-, and one Au3+ atom. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to six Mn2+, one Pt2-, and three equivalent Au3+ atoms.

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Materials Data on Zn11SbRu3 by Materials Project

Ru3Zn11Sb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to ten Zn and one Sb atom. There are a spread of Ru–Zn bond distances ranging from 2.48–2.82 Å. The Ru–Sb bond length is 2.70 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight Zn and two equivalent Sb atoms. There are a spread of Ru–Zn bond distances ranging from 2.56–2.76 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Ru–Sb bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ru, one Zn, and two equivalent Sb atoms. The Zn–Zn bond length is 2.96 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.70 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Ru, four Zn, and one Sb atom. There are a spread of Zn–Zn bond distances ranging from 2.62–2.94 Å. The Zn–Sb bond length is 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ru, four Zn, and one Sb atom. There are two shorter (2.60 Å) and one longer (2.97 Å) Zn–Zn bond lengths. The Zn–Sb bond length is 2.99 Å. In the fifth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four equivalent Zn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Ru and eight Zn atoms. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to four Ru, six Zn, and one Sb atom. The Zn–Sb bond length is 2.89 Å. Sb is bonded in a 9-coordinate geometry to four Ru and nine Zn atoms.

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Materials Data on InHg6Sb4Br7 by Materials Project

Hg6InSb4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to two Sb+1.50- 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 3.42–3.61 Å. In1+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.74 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+ and one Sb+1.50- atom to form corner-sharing SbHg3Sb tetrahedra. The Sb–Sb bond length is 2.98 Å. In the second Sb+1.50- site, Sb+1.50- is bonded to three equivalent Hg2+, one Sb+1.50-, 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–Br bond length is 3.09 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Sb+1.50- atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ and one In1+ atom.

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Materials Data on CoNiSb6 by Materials Project

CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.

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Materials Data on Ho3(SbPd2)4 by Materials Project

Ho3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.22 Å) Ho–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.33 Å) Ho–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 Ho 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 Ho and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.92 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 Ho and eight Pd atoms to form SbHo4Pd8 cuboctahedra that share corners with four equivalent SbHo4Pd8 cuboctahedra, edges with two equivalent SbHo6 octahedra, and faces with eight equivalent SbHo4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Ho atoms to form edge-sharing SbHo6 octahedra.

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Materials Data on Sc5Sb3 by Materials Project

Sc5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 square pyramids that share corners with five equivalent ScSb6 octahedra, corners with four equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb6 octahedra, edges with two equivalent ScSb5 square pyramids, an edgeedge with one ScSb5 trigonal bipyramid, a faceface with one ScSb6 octahedra, and a faceface with one ScSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Sc–Sb bond distances ranging from 2.95–3.00 Å. In the second Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 trigonal bipyramids that share corners with six equivalent ScSb6 octahedra, corners with four equivalent ScSb5 square pyramids, edges with two equivalent ScSb6 octahedra, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, and a faceface with one ScSb5 square pyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Sc–Sb bond distances ranging from 2.89–3.11 Å. In the third Sc site, Sc is bonded to six Sb atoms to form distorted ScSb6 octahedra that share corners with five equivalent ScSb5 square pyramids, corners with six equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, faces with two equivalent ScSb6 octahedra, and a faceface with one ScSb5 square pyramid. There are a spread of Sc–Sb bond distances ranging from 2.91–3.18 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sc–Sb bond distances ranging from 2.87–3.24 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Sc atoms.

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Materials Data on Tb3(SbPd2)4 by Materials Project

Tb3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.24 Å) Tb–Pd bond lengths. There are one shorter (2.99 Å) and four longer (3.34 Å) Tb–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 Tb 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 Tb 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 Tb and eight Pd atoms to form SbTb4Pd8 cuboctahedra that share corners with four equivalent SbTb4Pd8 cuboctahedra, edges with two equivalent SbTb6 octahedra, and faces with eight equivalent SbTb4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tb atoms to form edge-sharing SbTb6 octahedra.

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Materials Data on Mn2CuSb2Pd by Materials Project

Mn2PdCuSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Pd, three equivalent Cu, and six Sb atoms. The Mn–Pd bond length is 2.68 Å. All Mn–Cu bond lengths are 2.67 Å. All Mn–Sb bond lengths are 3.07 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pd, one Cu, and six Sb atoms. All Mn–Pd bond lengths are 2.68 Å. The Mn–Cu bond length is 2.67 Å. There are three shorter (3.10 Å) and three longer (3.12 Å) Mn–Sb bond lengths. Pd is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are three shorter (2.69 Å) and one longer (2.71 Å) Pd–Sb bond lengths. Cu is bonded in a body-centered cubic geometry to four Mn and four Sb atoms. There are one shorter (2.63 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, three equivalent Pd, and one Cu atom. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Mn, one Pd, and three equivalent Cu atoms.

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Materials Data on Er3(SbPd2)4 by Materials Project

Er3Pd8Sb4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.21 Å) Er–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.33 Å) Er–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 Er 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 Er and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Er and eight Pd atoms to form SbEr4Pd8 cuboctahedra that share corners with four equivalent SbEr4Pd8 cuboctahedra, edges with two equivalent SbEr6 octahedra, and faces with eight equivalent SbEr4Pd8 cuboctahedra. In the second Sb site, Sb is bonded to six equivalent Er atoms to form edge-sharing SbEr6 octahedra. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

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Materials Data on FeNiSb6 by Materials Project

FeNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–Sb bond distances ranging from 2.51–2.53 Å. Ni2+ is bonded to six Sb+0.83- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom.

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Materials Data on Y3(SbPd2)4 by Materials Project

Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y 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) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–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 Y 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 Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 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 Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.

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Materials Data on Yb4Sc4Sb4O by Materials Project

Yb4Sc4Sb4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are four shorter (3.22 Å) and one longer (3.24 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.21 Å) and one longer (3.28 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.67 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to four equivalent Sb and two equivalent O atoms. All Sc–Sb bond lengths are 3.08 Å. Both Sc–O bond lengths are 2.24 Å. In the second Sc site, Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. O is bonded to two equivalent Yb and four equivalent Sc atoms to form corner-sharing OYb2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ni6SnSb by Materials Project

Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.

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Materials Data on Ga7Sb7(Te4Cl13)2 by Materials Project

Ga7Sb7(Te4Cl13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. 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 SbTe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.18–2.25 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two SbTe3Cl2 square pyramids. There are one shorter (2.17 Å) and three longer (2.21 Å) Ga–Cl bond lengths. 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 2.17–2.32 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbTe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.36 Å. In the sixth 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 2.17–2.35 Å. In the seventh 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 2.17–2.37 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.98–3.30 Å. In the second Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.84–2.96 Å. There are one shorter (3.17 Å) and one longer (3.23 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.93 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.22 Å. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and two Cl1- atoms to form distorted SbTe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe3Cl2 square pyramid. There are a spread of Sb–Te bond distances ranging from 2.90–2.94 Å. There are one shorter (3.21 Å) and one longer (3.24 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.83–2.94 Å. The Sb–Cl bond length is 3.35 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.87–2.93 Å. The Sb–Cl bond length is 3.33 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.85–2.96 Å. The Sb–Cl bond length is 3.18 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.71–3.97 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–3.83 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.67–3.87 Å. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.00 Å. In the sixth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.75–4.33 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.90 Å. In the eighth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.31 Å. There are twenty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ti2FeNiSb2 by Materials Project

Ti2FeNiSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to three equivalent Fe, one Ni, and six Sb atoms. All Ti–Fe bond lengths are 2.57 Å. The Ti–Ni bond length is 2.63 Å. There are three shorter (2.90 Å) and three longer (2.98 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to one Fe, three equivalent Ni, and six Sb atoms. The Ti–Fe bond length is 2.42 Å. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.95 Å) and three longer (3.03 Å) Ti–Sb bond lengths. Fe is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are three shorter (2.54 Å) and one longer (2.57 Å) Fe–Sb bond lengths. Ni is bonded in a body-centered cubic geometry to four Ti and four Sb atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, one Fe, and three equivalent Ni atoms. In the second Sb site, Sb is bonded in a 10-coordinate geometry to six Ti, three equivalent Fe, and one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CoNi(SbS)2 by Materials Project

CoNi(SbS)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to three Sb and three S2- atoms to form CoSb3S3 octahedra that share corners with four equivalent CoSb3S3 octahedra, corners with eight equivalent NiSb3S3 octahedra, and a cornercorner with one SCoNi2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Co–Sb bond distances ranging from 2.50–2.53 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Co–S bond lengths. Ni2+ is bonded to three Sb and three S2- atoms to form distorted NiSb3S3 octahedra that share corners with four equivalent NiSb3S3 octahedra, corners with eight equivalent CoSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.56 Å) and one longer (2.58 Å) Ni–Sb bond lengths. There are two shorter (2.36 Å) and one longer (2.37 Å) Ni–S bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to one Co2+, two equivalent Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. In the second Sb site, Sb is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one S2- atom. The Sb–S bond length is 2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co2+, two equivalent Ni2+, and one Sb atom to form distorted SCoNi2Sb trigonal pyramids that share a cornercorner with one CoSb3S3 octahedra, corners with two equivalent NiSb3S3 octahedra, and corners with two equivalent SCoNi2Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 79–81°. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Co2+, one Ni2+, and one Sb atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaSb2 by Materials Project

LaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.24–3.55 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 La3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗