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DOE OSTI2020

Materials Data on PaSb2 by Materials Project

PaSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pa5+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of Pa–Sb bond distances ranging from 3.15–3.26 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to five equivalent Pa5+ atoms to form a mixture of distorted corner and edge-sharing SbPa5 trigonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pa5+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5(SiSb)2 by Materials Project

Tb5Si2Sb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to three Si and three Sb atoms to form distorted TbSi3Sb3 pentagonal pyramids that share corners with three equivalent TbSi4Sb2 octahedra, corners with ten equivalent TbSi3Sb3 pentagonal pyramids, edges with seven equivalent TbSi3Sb3 pentagonal pyramids, faces with two equivalent TbSi4Sb2 octahedra, and faces with two equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Tb–Si bond distances ranging from 2.99–3.04 Å. There are two shorter (3.16 Å) and one longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded to four Si and two equivalent Sb atoms to form TbSi4Sb2 octahedra that share corners with four equivalent TbSi4Sb2 octahedra, corners with twelve equivalent TbSi3Sb3 pentagonal pyramids, and faces with eight equivalent TbSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.10 Å) and two longer (3.12 Å) Tb–Si bond lengths. Both Tb–Sb bond lengths are 3.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. There are a spread of Si–Tb bond distances ranging from 2.99–3.04 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. In the second Sb site, Sb is bonded to seven Tb atoms to form a mixture of distorted corner and edge-sharing SbTb7 pentagonal bipyramids. The Sb–Tb bond length is 3.14 Å.

36 MATERIALS SCIENCE↗
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 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.59 Å) Sb–I bond lengths. In the second 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 2.01–2.07 Å. The Sb–I bond length is 3.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 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 2.01–2.07 Å. The Sb–I bond length is 3.59 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.12 Å. There are one shorter (3.38 Å) and one longer (3.57 Å) Sb–I bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.64 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.87 Å) and one longer (3.96 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.90 Å) and one longer (3.94 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three equivalent I1- atoms. There are a spread of O–I bond distances ranging from 3.57–3.84 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.91 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.58 Å) and one longer (3.64 Å) O–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 3.15 Å. There are one shorter (2.43 Å) and one longer (2.59 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.68 Å) and one longer (2.76 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.72 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.04 Å. The Li–S bond length is 2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (3.00 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.63 Å) and one longer (2.65 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb3- and two S2- atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) Li–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.60 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.76–3.01 Å. The Li–S bond length is 2.57 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.70 Å) and one longer (2.83 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.69 Å) and one longer (2.82 Å) Li–Sb bond lengths. The Li–S bond length is 2.41 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.69 Å. There are one shorter (2.36 Å) and one longer (2.44 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(SbO3)2 by Materials Project

Tl(SbO3)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tl is bonded in a hexagonal planar geometry to six O atoms. There are four shorter (2.56 Å) and two longer (2.61 Å) Tl–O bond lengths. 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 42–47°. There are two shorter (1.97 Å) and four longer (2.03 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 octahedra tilt angles range from 46–47°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tl and two Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(SbTe3)2 by Materials Project

Ge3Sb2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Sb2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.84 Å) and three longer (3.40 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.29 Å) Ge–Te bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.01 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form TeGe3Sb3 octahedra that share corners with three equivalent TeSb6 octahedra and edges with nine TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form distorted TeGe6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeGe6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the fifth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Se3SI4 by Materials Project

(SbSeI)2Sb2SeSI2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one Sb2SeSI2 ribbon oriented in the (0, 1, 0) direction and one SbSeI ribbon oriented in the (0, 1, 0) direction. In the Sb2SeSI2 ribbon, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to two equivalent Se2-, one S2-, and two equivalent I1- atoms to form edge-sharing SbSe2SI2 square pyramids. Both Sb–Se bond lengths are 2.83 Å. The Sb–S bond length is 2.50 Å. Both Sb–I bond lengths are 3.16 Å. In the second Sb3+ site, Sb3+ is bonded to one Se2-, two equivalent S2-, and two equivalent I1- atoms to form edge-sharing SbSeS2I2 square pyramids. The Sb–Se bond length is 2.63 Å. Both Sb–S bond lengths are 2.73 Å. Both Sb–I bond lengths are 3.13 Å. Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the SbSeI ribbon, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent I1- atoms to form edge-sharing SbSe3I2 square pyramids. There are one shorter (2.64 Å) and two longer (2.84 Å) Sb–Se bond lengths. Both Sb–I bond lengths are 3.15 Å. In the second Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent I1- atoms to form edge-sharing SbSe3I2 square pyramids. There are one shorter (2.63 Å) and two longer (2.83 Å) Sb–Se bond lengths. Both Sb–I bond lengths are 3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb(ClO)8 by Materials Project

FeCl2(O)4Sb(OCl3)2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; one FeCl2(O)4 cluster; and one Sb(OCl3)2 ribbon oriented in the (1, 0, 0) direction. In the FeCl2(O)4 cluster, Fe is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.14 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the Sb(OCl3)2 ribbon, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.36–2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one O and two Cl atoms. The O–O bond length is 2.01 Å. There are one shorter (2.41 Å) and one longer (2.50 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted L-shaped geometry to one O and one Cl atom. The O–Cl bond length is 2.45 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb and one O atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to one Sb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO4 by Materials Project

SbO4 is Upper Bainite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight water molecules and one SbO3 framework. In the SbO3 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 octahedral tilt angles are 46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sb3 by Materials Project

Mg2Sb3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Sb+1.33- atoms. There are a spread of Mg–Sb bond distances ranging from 2.98–3.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded in a 4-coordinate geometry to four equivalent Mg2+ and three equivalent Sb+1.33- atoms. All Sb–Sb bond lengths are 2.97 Å. In the second Sb+1.33- site, Sb+1.33- is bonded to six equivalent Mg2+ atoms to form distorted edge-sharing SbMg6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3IO4 by Materials Project

Sb3O4I crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.34 Å) and one longer (3.58 Å) Sb–I bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. There are one shorter (3.35 Å) and one longer (3.57 Å) Sb–I bond lengths. 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 2.01–2.07 Å. The Sb–I bond length is 3.67 Å. In the fifth 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 2.01–2.07 Å. The Sb–I bond length is 3.55 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 1.99–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.58–3.87 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.91 Å) and one longer (4.01 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and two equivalent I1- atoms. There are one shorter (3.95 Å) and one longer (4.01 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.56–3.85 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and two I1- atoms. There are one shorter (3.59 Å) and one longer (3.66 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and eight O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Sb14Se6O25 by Materials Project

K6Sb12O25(SbSe3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbSe3 clusters and one K6Sb12O25 ribbon oriented in the (1, 0, 0) direction. In each SbSe3 cluster, Sb4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All Sb–Se bond lengths are 2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Sb4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the K6Sb12O25 ribbon, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.42 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.42 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the second Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the third Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the fourth Sb4+ site, Sb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 2.00 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.45 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.45 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 2.44 Å. In the tenth O2- site, O2- is bonded in a cuboctahedral geometry to six K1+ and six O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb4+ atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) O–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sb2Pt by Materials Project

Cs2PtSb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Cs–Sb bond lengths are 3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Pt2- and two equivalent Sb atoms. Both Cs–Pt bond lengths are 3.47 Å. Both Cs–Sb bond lengths are 4.00 Å. Pt2- is bonded to two equivalent Cs1+ and four equivalent Sb atoms to form face-sharing PtCs2Sb4 octahedra. All Pt–Sb bond lengths are 2.69 Å. Sb is bonded in a 2-coordinate geometry to two Cs1+, two equivalent Pt2-, and one Sb atom. The Sb–Sb bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeSb3 by Materials Project

PrFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.44 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.67 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of face, edge, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.73 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four Sb2- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Pr3+ and four Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Pr3+ and two Fe3+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Pr3+ and four Sb2- atoms. There are one shorter (3.09 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Fe3+, and one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb3 by Materials Project

RbSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of Rb–Sb bond distances ranging from 3.30–3.61 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaSb2O7 by Materials Project

NaCaSb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are two shorter (2.23 Å) and six longer (2.58 Å) Ca–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.01 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na and two equivalent Ca atoms to form ONa2Ca2 tetrahedra that share corners with sixteen ONa2Ca2 tetrahedra and edges with six ONaCaSb2 tetrahedra. In the second O site, O is bonded to one Na, one Ca, and two Sb atoms to form a mixture of distorted edge and corner-sharing ONaCaSb2 tetrahedra. In the third O site, O is bonded to two equivalent Na and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fourth O site, O is bonded to two equivalent Ca and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2TeRu by Materials Project

RuSb2Te is Skutterudite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ru2+ is bonded to four Sb and two equivalent Te2- atoms to form corner-sharing RuSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.66 Å) and two longer (2.67 Å) Ru–Sb bond lengths. Both Ru–Te bond lengths are 2.58 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ and two equivalent Sb atoms. There are one shorter (2.88 Å) and one longer (2.99 Å) Sb–Sb bond lengths. Te2- is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb3 by Materials Project

KSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of K–Sb bond distances ranging from 3.19–3.52 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent K1+ atoms.

36 MATERIALS SCIENCE↗