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DOE OSTI2020

Materials Data on K4Sn(TeSe)2 by Materials Project

K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- and two equivalent Se2- atoms to form KTe4Se2 octahedra that share corners with two equivalent SnTe2Se2 tetrahedra, edges with two equivalent KTe4Se2 octahedra, and edges with two equivalent SnTe2Se2 tetrahedra. There are two shorter (3.75 Å) and two longer (3.85 Å) K–Te bond lengths. Both K–Se bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.93 Å. There are one shorter (3.32 Å) and one longer (3.52 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two Te2- and four equivalent Se2- atoms. There are one shorter (3.68 Å) and one longer (4.12 Å) K–Te bond lengths. There are two shorter (3.40 Å) and two longer (3.49 Å) K–Se bond lengths. Sn4+ is bonded to two Te2- and two equivalent Se2- atoms to form SnTe2Se2 tetrahedra that share corners with two equivalent KTe4Se2 octahedra and edges with two equivalent KTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.80 Å) and one longer (2.81 Å) Sn–Te bond lengths. Both Sn–Se bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.

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Materials Data on AgBiTe2 by Materials Project

AgBiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine AgTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.84 Å) and three longer (3.20 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ag–Te bond lengths are 3.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent AgTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent AgTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (3.11 Å) and three longer (3.35 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.17 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second Te2- site, Te2- is bonded to six Ag1+ atoms to form a mixture of edge and corner-sharing TeAg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 6–11°.

36 MATERIALS SCIENCE↗
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Materials Data on Cs4SiTe4 by Materials Project

Cs4SiTe4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six CsTe6 octahedra, corners with three SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Cs–Te bond distances ranging from 3.90–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Te2- atoms to form distorted CsTe6 octahedra that share corners with six equivalent CsTe6 octahedra, corners with three equivalent SiTe4 tetrahedra, edges with twelve CsTe6 octahedra, and a faceface with one SiTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (3.96 Å) and three longer (4.03 Å) Cs–Te bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. All Si–Te bond lengths are 2.56 Å. In the second Si4+ site, Si4+ is bonded to four equivalent Te2- atoms to form SiTe4 tetrahedra that share corners with twelve equivalent CsTe6 octahedra and faces with four equivalent CsTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Si–Te bond lengths are 2.55 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KAg3Te2 by Materials Project

KAg3Te2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to two Ag1+ and three Te2- atoms. There are one shorter (3.18 Å) and one longer (3.39 Å) K–Ag bond lengths. There are a spread of K–Te bond distances ranging from 3.32–3.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one K1+, two equivalent Ag1+, and two Te2- atoms. Both Ag–Ag bond lengths are 2.99 Å. There are one shorter (2.70 Å) and one longer (2.79 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one K1+, three Ag1+, and three equivalent Te2- atoms. There are two shorter (2.87 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are two shorter (2.83 Å) and one longer (3.10 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.85 Å. There are a spread of Ag–Te bond distances ranging from 2.80–3.06 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to two equivalent K1+ and three Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to one K1+ and six Ag1+ atoms.

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Materials Data on In3Te3I by Materials Project

In3Te3I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.87 Å) and two longer (2.90 Å) In–Te bond lengths. In the second In+2.33+ site, In+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing InTe3I tetrahedra. There are one shorter (2.85 Å) and two longer (2.87 Å) In–Te bond lengths. The In–I bond length is 2.77 Å. In the third In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All In–Te bond lengths are 2.89 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ and two equivalent I1- atoms. Both Te–I bond lengths are 4.00 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three In+2.33+ atoms. I1- is bonded in a distorted single-bond geometry to one In+2.33+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on In4Te3 by Materials Project

In4Te3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.87 Å) and two longer (2.96 Å) In–Te bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a distorted square co-planar geometry to four Te2- atoms. There are two shorter (3.05 Å) and two longer (3.61 Å) In–Te bond lengths. In the third In+1.50+ site, In+1.50+ is bonded to five Te2- atoms to form edge-sharing InTe5 square pyramids. There are a spread of In–Te bond distances ranging from 3.23–3.55 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.89 Å) and one longer (2.95 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Te2- site, Te2- is bonded to five In+1.50+ atoms to form distorted edge-sharing TeIn5 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on RbTa(CuTe2)2 by Materials Project

RbTaCu2Te4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.65–4.17 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on In2Te3 by Materials Project

In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.

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Materials Data on Re(Te4Cl3)2 by Materials Project

ReCl6Re(TeCl3)2(Te)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexachlororhenium molecules, fifty-six tellurium molecules, and four Re(TeCl3)2 clusters. In each Re(TeCl3)2 cluster, Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te+0.25+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Fe2TeWC10SeO10 by Materials Project

WFe2C6TeSeO6(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one WFe2C6TeSeO6 ribbon oriented in the (1, 0, 0) direction. In the WFe2C6TeSeO6 ribbon, W2+ is bonded in a 2-coordinate geometry to one Te2- and one Se2- atom. The W–Te bond length is 2.79 Å. The W–Se bond length is 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.42 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.60+, one Te2-, and one Se2- atom. There is one shorter (1.77 Å) and two longer (1.80 Å) Fe–C bond length. The Fe–Te bond length is 2.57 Å. The Fe–Se bond length is 2.43 Å. There are six inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. Te2- is bonded in a 2-coordinate geometry to one W2+, two Fe3+, and three O2- atoms. There are a spread of Te–O bond distances ranging from 3.43–3.72 Å. Se2- is bonded in a 2-coordinate geometry to one W2+ and two Fe3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Te2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TlBTe2 by Materials Project

TlBTe2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl1+ is bonded to ten Te2- atoms to form distorted TlTe10 tetrahedra that share corners with six equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, faces with four equivalent BTe4 tetrahedra, and faces with twelve equivalent TlTe10 tetrahedra. There are four shorter (3.23 Å) and six longer (3.73 Å) Tl–Te bond lengths. B3+ is bonded to four equivalent Te2- atoms to form distorted BTe4 tetrahedra that share corners with twelve equivalent TlTe10 tetrahedra, corners with twelve equivalent BTe4 tetrahedra, and faces with four equivalent TlTe10 tetrahedra. All B–Te bond lengths are 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.23 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to six equivalent Tl1+, four equivalent B3+, and four equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlSbTe2 by Materials Project

TlSbTe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing TlTe6 octahedra. There are four shorter (3.59 Å) and two longer (3.72 Å) Tl–Te bond lengths. Sb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. There are four shorter (3.14 Å) and two longer (3.38 Å) Sb–Te bond lengths. Te2- is bonded in a 9-coordinate geometry to three equivalent Tl1+, three equivalent Sb3+, and three equivalent Te2- atoms. There are two shorter (3.17 Å) and one longer (3.58 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Te3(PdBr)4 by Materials Project

Te3(PdBr)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te3(PdBr)4 sheet oriented in the (0, 1, -1) direction. there are four inequivalent Pd+2.50+ sites. In the first Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.60 Å) Pd–Br bond lengths. In the second Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Pd–Te bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) Pd–Br bond lengths. In the third Pd+2.50+ site, Pd+2.50+ is bonded to three Te2- and three Br1- atoms to form distorted edge-sharing PdTe3Br3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.63–2.65 Å. There are a spread of Pd–Br bond distances ranging from 2.61–2.91 Å. In the fourth Pd+2.50+ site, Pd+2.50+ is bonded in a 4-coordinate geometry to two Te2- and two Br1- atoms. Both Pd–Te bond lengths are 2.56 Å. There are one shorter (2.57 Å) and one longer (2.63 Å) Pd–Br bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd+2.50+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Pd+2.50+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Pd+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pd+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pd+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3AgTe2 by Materials Project

AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Ag1+ and seven Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TeI4 clusters. there are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.27 Å. In the third Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.79–3.32 Å. In the fourth Te4+ site, Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.81–3.25 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a distorted water-like geometry to two Te4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifteenth I1- site, I1- is bonded in a water-like geometry to two Te4+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.

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DOE OSTI2020

Materials Data on Sb2Te2O9 by Materials Project

Sb2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share a cornercorner with one TeO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.91–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fourth Sb5+ site, Sb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.63 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid. There are a spread of Te–O bond distances ranging from 1.84–2.03 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.95 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.64 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe2(SeI3)2 by Materials Project

NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 1-coordinate geometry to one Nb2+ and two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(SeF3)2 by Materials Project

SbTe(SeF3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.16 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted L-shaped geometry to one Se+1.50- and two F1- atoms. The Sb–Se bond length is 3.11 Å. There are one shorter (1.96 Å) and one longer (2.36 Å) Sb–F bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.90 Å. The Te–F bond length is 2.05 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to one Se+1.50- and three F1- atoms. The Te–Se bond length is 2.61 Å. There are a spread of Te–F bond distances ranging from 1.95–2.02 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to one Sb5+, one Te4+, one Se+1.50-, and six F1- atoms. The Se–Se bond length is 2.41 Å. There are a spread of Se–F bond distances ranging from 2.94–3.40 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Se–F bond distances ranging from 1.80–2.30 Å. In the third Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to one Te4+, two Se+1.50-, and three F1- atoms. The Se–Se bond length is 2.35 Å. There are a spread of Se–F bond distances ranging from 3.21–3.30 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Se–F bond length is 1.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and two Se+1.50- atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te4+ and one Se+1.50- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Se+1.50- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se+1.50- atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ and one Se+1.50- atom. In the twelfth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗