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DOE OSTI2020

Materials Data on TlHg3Sb2Br3 by Materials Project

Hg3TlSb2Br3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and three Br1- atoms to form distorted HgSb2Br3 trigonal bipyramids that share corners with two equivalent TlBr6 octahedra, corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, and edges with two equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 66–99°. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and two longer (3.46 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Sb2- and two Br1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Br bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Sb2- and four Br1- atoms to form HgSb2Br4 octahedra that share corners with four equivalent HgSb2Br4 octahedra, corners with two equivalent SbHg3Sb tetrahedra, corners with four equivalent HgSb2Br3 trigonal bipyramids, and edges with four equivalent TlBr6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. Both Hg–Sb bond lengths are 2.75 Å. All Hg–Br bond lengths are 3.45 Å. Tl1+ is bonded to six Br1- atoms to form distorted TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra, corners with two equivalent HgSb2Br3 trigonal bipyramids, edges with four equivalent HgSb2Br4 octahedra, and edges with two equivalent HgSb2Br3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Tl–Br bond distances ranging from 3.19–3.66 Å. Sb2- is bonded to three Hg2+ and one Sb2- atom to form SbHg3Sb tetrahedra that share a cornercorner with one HgSb2Br4 octahedra, corners with six BrTl2Hg3 square pyramids, corners with three equivalent SbHg3Sb tetrahedra, a cornercorner with one HgSb2Br3 trigonal bipyramid, and corners with three equivalent BrTl2Hg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. The Sb–Sb bond length is 2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with three equivalent BrTl2Hg3 trigonal bipyramids, edges with two equivalent BrTl2Hg3 square pyramids, and an edgeedge with one BrTl2Hg3 trigonal bipyramid. In the second Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 trigonal bipyramids that share corners with three equivalent BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, corners with four equivalent BrTl2Hg3 trigonal bipyramids, and edges with five BrTl2Hg3 square pyramids. In the third Br1- site, Br1- is bonded to three Hg2+ and two equivalent Tl1+ atoms to form distorted BrTl2Hg3 square pyramids that share corners with six BrTl2Hg3 square pyramids, corners with six equivalent SbHg3Sb tetrahedra, edges with two equivalent BrTl2Hg3 square pyramids, and edges with four equivalent BrTl2Hg3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZrSb by Materials Project

ErZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ErSb5 trigonal bipyramids. There are four shorter (3.09 Å) and one longer (3.13 Å) Er–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl7Sb2 by Materials Project

Tl7Sb2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Tl7Sb2 frameworks. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Tl–Sb bond lengths are 3.40 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to one Tl and three equivalent Sb atoms. The Tl–Tl bond length is 3.49 Å. All Tl–Sb bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Sb is bonded in a body-centered cubic geometry to eight Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.98 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFeSb by Materials Project

TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sb atoms. All Ta–Fe bond lengths are 2.68 Å. All Ta–Sb bond lengths are 2.68 Å. Fe is bonded to four equivalent Ta and six equivalent Sb atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent SbTa4Fe6 tetrahedra, corners with six equivalent FeTa4Sb6 tetrahedra, edges with six equivalent SbTa4Fe6 tetrahedra, and faces with twelve equivalent FeTa4Sb6 tetrahedra. All Fe–Sb bond lengths are 3.09 Å. Sb is bonded to four equivalent Ta and six equivalent Fe atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent FeTa4Sb6 tetrahedra, corners with six equivalent SbTa4Fe6 tetrahedra, edges with six equivalent FeTa4Sb6 tetrahedra, and faces with twelve equivalent SbTa4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, an edgeedge with one SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–Se bond distances ranging from 2.67–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with four SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5 square pyramid. There are a spread of Mn–Se bond distances ranging from 2.61–2.87 Å. Both Mn–Br bond lengths are 2.60 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–Se bond distances ranging from 2.62–2.86 Å. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.90 Å) and one longer (3.28 Å) Mn–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.36 Å) Mn–Br bond lengths. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, and edges with four SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sb–Se bond distances ranging from 2.63–3.10 Å. The Sb–Br bond length is 3.45 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.09 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with four SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.62–3.10 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Zr3(SbO6)4 by Materials Project

Ba8Zr3(SbO6)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three ZrO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.13 Å) and one longer (2.14 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.93–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–O bond distances ranging from 1.92–2.09 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted square pyramidal geometry to four Ba2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted square pyramidal geometry to four equivalent Ba2+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+, one Zr4+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbPd2 by Materials Project

HoPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Ho–Pd bond lengths are 2.95 Å. All Ho–Sb bond lengths are 3.40 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.95 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbRu2 by Materials Project

MgRu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sb atoms. All Mg–Ru bond lengths are 2.73 Å. All Mg–Sb bond lengths are 3.15 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.73 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Sb by Materials Project

Sc2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.05 Å. In the second Sc site, Sc is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ScSb5 square pyramids. There are one shorter (2.95 Å) and four longer (3.03 Å) Sc–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSbPt by Materials Project

BaPtSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Pt and six equivalent Sb atoms to form a mixture of edge and face-sharing BaSb6Pt6 cuboctahedra. All Ba–Pt bond lengths are 3.64 Å. All Ba–Sb bond lengths are 3.64 Å. Pt is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Sb atoms. All Pt–Sb bond lengths are 2.66 Å. Sb is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9SbTe6 by Materials Project

Tl9SbTe6 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.70 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share a cornercorner with one TlTe6 octahedra, a cornercorner with one SbTe6 octahedra, and corners with four equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.70 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.72 Å. In the eighth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with five SbTe6 octahedra and a cornercorner with one SbTe6 square pyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.54–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.57 Å) Tl–Te bond lengths. In the tenth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with two equivalent TlTe6 octahedra and corners with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.47 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four equivalent TlTe6 octahedra and corners with two equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.18 Å) and two longer (3.25 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.17 Å) and two longer (3.19 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 square pyramids that share a cornercorner with one SbTe6 octahedra and corners with five TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 2.95–3.66 Å. In the fifth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to eight Tl1+ and two Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the seventh Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Sb by Materials Project

Mn2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six equivalent Sb atoms. There are two shorter (2.75 Å) and six longer (2.95 Å) Mn–Mn bond lengths. All Mn–Sb bond lengths are 2.95 Å. In the second Mn site, Mn is bonded to six equivalent Mn and five equivalent Sb atoms to form a mixture of corner and face-sharing MnMn6Sb5 trigonal bipyramids. There are three shorter (2.61 Å) and two longer (2.75 Å) Mn–Sb bond lengths. Sb is bonded in a 5-coordinate geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSb2 by Materials Project

CaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ca–Sb bond distances ranging from 3.27–3.78 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb1- atoms. There are two shorter (3.00 Å) and two longer (3.41 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to six equivalent Ca2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.98 Å. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.72 Å. The Li–S bond length is 2.35 Å. In the third Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.81 Å. There are a spread of Li–S bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.84–3.24 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent Sb3- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.82 Å) and one longer (3.02 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SbO6 by Materials Project

La2SbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–3.12 Å. Sb is bonded in an octahedral geometry to six O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and one Sb atom. In the second O site, O is bonded in a 3-coordinate geometry to three equivalent La and one Sb atom. In the third O site, O is bonded to three equivalent La and one Sb atom to form a mixture of distorted edge and corner-sharing OLa3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBSbO3 by Materials Project

LiBSbO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiBSbO3 sheet oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Sb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Sb atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one B, and one Sb atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O11 by Materials Project

Sb8O11Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There are one shorter (1.98 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–Cl bond length is 2.57 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 2.01 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.26 Å. In the fourth 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 2.01–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗