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DOE OSTI2020

Materials Data on Bi2Te7Cl8 by Materials Project

(BiTeCl4)2(Te)5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of ten tellurium molecules and one BiTeCl4 ribbon oriented in the (1, 0, 0) direction. In the BiTeCl4 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.37 Å. There are two inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 2.89 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ and one Te+0.29+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Bi3+ and one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TeCl)6 by Materials Project

Zr(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve tellurium molecules and two Zr(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Zr(TeCl2)3 ribbon, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.53 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.13 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.09 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Zr4+ and one Te+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Te+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(TeCl)6 by Materials Project

Hf(TeCl2)3(Te)3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of twelve telloy molecules and two Hf(TeCl2)3 ribbons oriented in the (0, 0, 1) direction. In each Hf(TeCl2)3 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.42–2.50 Å. There are two inequivalent Te+0.33+ sites. In the first Te+0.33+ site, Te+0.33+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.15 Å. In the second Te+0.33+ site, Te+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Hf4+ and one Te+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and one Te+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTe3O8 by Materials Project

SrTe3O8 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.84 Å) Sr–O bond lengths. There are two inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Te–O bond distances ranging from 1.98–2.22 Å. In the second Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two equivalent Te+4.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Te+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2Te2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4As2S(OF6)2 by Materials Project

As2Te4S(OF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two As2Te4S(OF6)2 clusters. there are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. In the second As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+, one O2-, and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–O bond length is 3.00 Å. The Te–F bond length is 3.07 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (2.90 Å) and one longer (2.96 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two Te4+ atoms. The Te–Te bond length is 2.72 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Te–F bond lengths. S2- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaTe3 by Materials Project

KTaTe3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.17 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.12 Å. In the fourth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.73–4.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.63–4.01 Å. There are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.62–3.00 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.91 Å. In the third Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.71–3.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–3.18 Å. In the fifth Ta5+ site, Ta5+ is bonded to six Te2- atoms to form face-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.89 Å. There are fifteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two K1+ and two Ta5+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ta5+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and two Ta5+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three K1+ and two Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to two K1+ and two Ta5+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three K1+ and two Ta5+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four K1+ and two Ta5+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to four K1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Cl by Materials Project

Ag5Te2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.41 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.77–2.92 Å. The Ag–Cl bond length is 3.06 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.40 Å. The Ag–Cl bond length is 2.76 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. There are one shorter (2.86 Å) and two longer (2.99 Å) Ag–Te bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.02 Å) Ag–Cl bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.18 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.92 Å. The Ag–Cl bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.37 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.29 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.26 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.15–3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.18–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTe5O6F25 by Materials Project

ReTe5O6F25 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReTe5O6F25 clusters. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Re–O bond distances ranging from 1.72–2.01 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 36°. The Te–O bond length is 1.90 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the fourth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. The Te–O bond length is 1.93 Å. There is two shorter (1.86 Å) and three longer (1.87 Å) Te–F bond length. In the fifth Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.93 Å. There is four shorter (1.87 Å) and one longer (1.88 Å) Te–F bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Te6+ atom. There are twenty-five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Tb6Te7N2 by Materials Project

Cs2Tb6N2Te7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.36 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.17 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.27 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.05–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.19 Å. In the fourth Tb3+ site, Tb3+ is bonded in a distorted bent 120 degrees geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.17–3.20 Å. In the fifth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Te bond distances ranging from 3.06–3.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.55 Å. In the second N3- site, N3- is bonded to four Tb3+ and one Te2- atom to form corner-sharing NTb4Te tetrahedra. The N–Te bond length is 3.56 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to two Cs1+, four Tb3+, and two N3- atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to four Cs1+ and three Tb3+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and five Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(CuTe4)3 by Materials Project

Ho7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.05–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.04–3.07 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.07–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, edges with three HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.66 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the second Te2- site, Te2- is bonded to three Ho3+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo3Cu3 octahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 91°. In the sixth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the ninth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7(CuTe4)3 by Materials Project

Tb7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.12 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tb–Te bond distances ranging from 3.06–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.07–3.14 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.09–3.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, edges with three TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fifth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the ninth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the tenth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.82 Å. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of edge, face, and corner-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are one shorter (2.78 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.79 Å. There are a spread of Cr–Te bond distances ranging from 2.80–2.86 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and one longer (2.76 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.72–2.89 Å. In the sixth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are three shorter (2.83 Å) and one longer (2.84 Å) Cr–Te bond lengths. In the seventh Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are one shorter (2.77 Å) and one longer (2.78 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the eighth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cr–Sb bond lengths are 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the ninth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.81–2.85 Å. In the tenth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. All Cr–Te bond lengths are 2.81 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(HgTe2)3 by Materials Project

Hg3In2Te6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgTe2 sheet oriented in the (0, 0, 1) direction and one In4(HgTe2)5 sheet oriented in the (0, 0, 1) direction. In the HgTe2 sheet, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.73–2.89 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the second Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the In4(HgTe2)5 sheet, there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.14 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.16 Å. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent InTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.91 Å) Hg–Te bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.81–2.92 Å. In the fifth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.71–2.95 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.88–2.93 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.97–3.04 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form distorted corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.99–3.44 Å. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent HgTe4 tetrahedra and corners with nine InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.85–2.93 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one Hg2+ atom. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Hg2+ atoms. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent In3+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to four In3+ atoms to form distorted corner-sharing TeIn4 tetrahedra. In the sixth Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the seventh Te2- site, Te2- is bonded to four In3+ atoms to form corner-sharing TeIn4 tetrahedra. In the eighth Te2- site, Te2- is bonded to three equivalent Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra. In the ninth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the tenth Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Rh3 by Materials Project

Rh3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Rh–Te bond distances ranging from 2.68–2.71 Å. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Rh+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeO3 by Materials Project

LiTeO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.62 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.14–2.30 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.93 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to two Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuTe2 by Materials Project

LuTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Lu–Te bond distances ranging from 3.11–3.25 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeLu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(Zr3Te4)4 by Materials Project

Rb(Zr3Te4)4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.67–4.11 Å. There are eight inequivalent Zr+2.58+ sites. In the first Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.90–3.06 Å. In the second Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the third Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.06 Å. In the fourth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.10 Å. In the fifth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the sixth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Zr–Te bond distances ranging from 2.91–3.01 Å. In the seventh Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. In the eighth Zr+2.58+ site, Zr+2.58+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.91–3.00 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Rb1+ and four Zr+2.58+ atoms. In the fifth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the sixth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Zr+2.58+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Rb1+ and four Zr+2.58+ atoms. In the tenth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids. In the twelfth Te2- site, Te2- is bonded to six Zr+2.58+ atoms to form distorted face-sharing TeZr6 pentagonal pyramids.

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