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DOE OSTI2020

Materials Data on Sb3IO4 by Materials Project

Sb3O4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.01 Å) and one longer (2.63 Å) Sb–O bond lengths. The Sb–I bond length is 2.91 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.24 Å. The Sb–I bond length is 2.83 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. The Sb–I bond length is 3.28 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.10 Å. The Sb–I bond length is 3.39 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. There are eight 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 3-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.15 Å) and one longer (3.49 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.46 Å) and one longer (3.65 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.95 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.59 Å) and one longer (3.91 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two Sb3+ and four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Nb2Sb3O14 by Materials Project

Ti2Nb2Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.34 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.25 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5IO7 by Materials Project

Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.12 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.10 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. In the eighth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.81 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.90 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.76 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.76 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.81 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.88 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.94 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.68 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.65 Å. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six O2- atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Te3 by Materials Project

Sb8Te3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of twelve stibium metallicum molecules and three Sb4Te3 sheets oriented in the (0, 0, 1) direction. In each Sb4Te3 sheet, there are two inequivalent Sb+0.75+ sites. In the first Sb+0.75+ site, Sb+0.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb+0.75+ site, Sb+0.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.57 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb+0.75+ atoms to form a mixture of distorted edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six equivalent Sb+0.75+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSb by Materials Project

HfSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to five Sb atoms to form distorted corner-sharing HfSb5 trigonal bipyramids. There are a spread of Hf–Sb bond distances ranging from 2.84–3.01 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Sb atoms. There are a spread of Hf–Sb bond distances ranging from 2.95–3.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.06 Å) and two longer (2.24 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Sb3 by Materials Project

Cu10Sb3 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form CuCu9Sb3 cuboctahedra that share corners with six equivalent SbCu12 cuboctahedra, corners with twelve CuCu8Sb4 cuboctahedra, edges with six equivalent SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu9Sb3 cuboctahedra. There are six shorter (2.61 Å) and three longer (2.80 Å) Cu–Cu bond lengths. All Cu–Sb bond lengths are 2.76 Å. In the second Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with five equivalent SbCu12 cuboctahedra, edges with thirteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.04 Å. There are a spread of Cu–Sb bond distances ranging from 2.78–2.83 Å. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu9Sb3 cuboctahedra, edges with three equivalent SbCu12 cuboctahedra, edges with fifteen CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu9Sb3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sb bond distances ranging from 2.72–2.82 Å. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with five equivalent SbCu12 cuboctahedra, and faces with fifteen CuCu9Sb3 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are two shorter (2.75 Å) and one longer (2.90 Å) Cu–Sb bond lengths. Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with two equivalent SbCu12 cuboctahedra, corners with sixteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu9Sb3 cuboctahedra, faces with six equivalent SbCu12 cuboctahedra, and faces with fourteen CuCu9Sb3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 1.95–2.02 Å. In the second 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 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the fifth 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 1.93–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh 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 1.98–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.87 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 2.07–2.69 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.79 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.72 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the sixth 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 2.04–2.38 Å. In the seventh 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 2.06–2.30 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.78 Å. In the ninth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight 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 distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, 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 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinat

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Materials Data on Ba2(SnSb2)3 by Materials Project

Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.98 Å. In the second Sb2- site, Sb2- is bonded to two Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the third Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sn+2.67+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the fifth Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the sixth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaSb5O12 by Materials Project

LaSb5O12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with six equivalent SbO6 octahedra. There are six shorter (2.70 Å) and six longer (2.74 Å) La–O bond lengths. There are two inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Sb–O bond lengths are 2.01 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb+4.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5CoSb2 by Materials Project

Tb5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.71 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 3.04 Å. All Tb–Sb bond lengths are 3.13 Å. In the third Tb site, Tb is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TbCoSb4 trigonal bipyramids. The Tb–Co bond length is 2.72 Å. There are two shorter (3.19 Å) and two longer (3.24 Å) Tb–Sb bond lengths. In the fourth Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Tb–Co bond lengths. There are a spread of Tb–Sb bond distances ranging from 3.33–3.53 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5CoSb2 by Materials Project

Dy5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. All Dy–Sb bond lengths are 3.15 Å. In the second Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 3.02 Å. All Dy–Sb bond lengths are 3.12 Å. In the third Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Dy–Sb bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.85 Å) Dy–Co bond lengths. There are a spread of Dy–Sb bond distances ranging from 3.31–3.52 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.

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DOE OSTI2020

Materials Data on Ho5CoSb2 by Materials Project

Ho5CoSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. All Ho–Sb bond lengths are 3.14 Å. In the second Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.99 Å. All Ho–Sb bond lengths are 3.10 Å. In the third Ho site, Ho is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner and edge-sharing HoCoSb4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.84 Å) Ho–Co bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.52 Å. Co is bonded to seven Ho atoms to form distorted edge-sharing CoHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

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Materials Data on Er5CoSb2 by Materials Project

Er5CoSb2 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 to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.69 Å. All Er–Sb bond lengths are 3.13 Å. In the second Er site, Er is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ErCoSb4 trigonal bipyramids. The Er–Co bond length is 2.96 Å. All Er–Sb bond lengths are 3.09 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Er–Co bond length is 2.68 Å. There are two shorter (3.16 Å) and two longer (3.21 Å) Er–Sb bond lengths. In the fourth Er site, Er is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Er–Co bond lengths. There are a spread of Er–Sb bond distances ranging from 3.29–3.52 Å. Co is bonded to seven Er atoms to form distorted edge-sharing CoEr7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb4O by Materials Project

Ba3Sb4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.61–4.04 Å. The Ba–O bond length is 2.49 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to six Sb1- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–4.19 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.66–3.85 Å. The Ba–O bond length is 2.52 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 2.88 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 3.00 Å. In the fourth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. O2- is bonded to four Ba2+ atoms to form edge-sharing OBa4 tetrahedra.

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Materials Data on SbI(OF4)2 by Materials Project

SbI(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbI(OF4)2 clusters. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with two equivalent IO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.09 Å) and one longer (2.10 Å) Sb–O bond lengths. There is three shorter (1.89 Å) and one longer (1.90 Å) Sb–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one I atom. The O–I bond length is 1.84 Å. I is bonded to two O and four F atoms to form IO2F4 octahedra that share corners with two equivalent SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 46°. All I–F bond lengths are 1.86 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.

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Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a 2-coordinate geometry to three Sb atoms.

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Materials Data on Yb11GaSb9 by Materials Project

Yb11GaSb9 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are six inequivalent Yb+2.18+ sites. In the first Yb+2.18+ site, Yb+2.18+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Yb–Sb bond distances ranging from 3.05–3.89 Å. In the second Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with two equivalent YbSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent YbSb6 octahedra, and faces with four YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.58 Å. In the third Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with six YbSb6 octahedra, corners with eight YbSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with three YbSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, a faceface with one YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Yb–Sb bond distances ranging from 3.06–3.39 Å. In the fourth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with three equivalent YbSb7 pentagonal bipyramids, faces with five YbSb6 octahedra, faces with two equivalent YbSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Yb–Sb bond distances ranging from 3.09–3.67 Å. In the fifth Yb+2.18+ site, Yb+2.18+ is bonded to six Sb3- atoms to form distorted YbSb6 octahedra that share corners with five YbSb6 octahedra, corners with three YbSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with five YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Yb–Sb bond distances ranging from 3.05–3.37 Å. In the sixth Yb+2.18+ site, Yb+2.18+ is bonded to seven Sb3- atoms to form distorted YbSb7 pentagonal bipyramids that share corners with eight YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, corners with two equivalent GaSb4 tetrahedra, faces with five YbSb6 octahedra, and faces with three YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Yb–Sb bond distances ranging from 3.07–3.79 Å. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six YbSb6 octahedra, corners with six YbSb7 pentagonal bipyramids, edges with four YbSb6 octahedra, and faces with two equivalent YbSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are two shorter (2.80 Å) and two longer (2.82 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight Yb+2.18+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 2-coordinate geometry to eight Yb+2.18+ and one Sb3- atom. The Sb–Sb bond length is 2.86 Å. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to eight Yb+2.18+ atoms.

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