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DOE OSTI2020

Materials Data on Tl2Bi2Te3Se by Materials Project

Tl2Bi2Te3Se crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four Te2- and two equivalent Se2- atoms to form TlTe4Se2 octahedra that share corners with two equivalent BiTe4Se2 octahedra, corners with four equivalent TlTe4Se2 octahedra, edges with four equivalent TlTe5Se octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Tl–Te bond distances ranging from 3.02–3.39 Å. There are one shorter (3.04 Å) and one longer (3.43 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded to five Te2- and one Se2- atom to form TlTe5Se octahedra that share corners with two equivalent BiTe5Se octahedra, corners with four equivalent TlTe5Se octahedra, edges with four equivalent TlTe4Se2 octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Tl–Te bond distances ranging from 2.99–3.50 Å. The Tl–Se bond length is 3.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent Se2- atoms to form distorted BiTe4Se2 octahedra that share corners with two equivalent TlTe4Se2 octahedra, corners with four equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe5Se octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–Te bond distances ranging from 3.01–3.47 Å. There are one shorter (3.05 Å) and one longer (3.34 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Te2- and one Se2- atom to form BiTe5Se octahedra that share corners with two equivalent TlTe5Se octahedra, corners with four equivalent BiTe5Se octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Bi–Te bond distances ranging from 2.96–3.53 Å. The Bi–Se bond length is 3.67 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Se2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5Te4 by Materials Project

GdCu5Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent GdTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with twelve CuTe4 tetrahedra, edges with two equivalent CuTe6 octahedra, edges with four equivalent GdTe6 octahedra, and edges with six CuTe4 tetrahedra. There are four shorter (2.94 Å) and two longer (3.00 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one GdTe6 octahedra, corners with five equivalent CuTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one CuTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Cu–Te bond distances ranging from 2.68–2.75 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share a cornercorner with one CuTe6 octahedra, corners with five equivalent GdTe6 octahedra, corners with six CuTe4 tetrahedra, an edgeedge with one GdTe6 octahedra, edges with two equivalent CuTe6 octahedra, and edges with three CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of Cu–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeGd2Cu5 pentagonal bipyramids. In the second Te2- site, Te2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted TeGdCu6 pentagonal bipyramids that share corners with three equivalent TeGdCu6 pentagonal bipyramids and edges with twelve TeGd2Cu5 pentagonal bipyramids.

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Materials Data on Fe3TeO8 by Materials Project

Fe3TeO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Te atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Te atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms.

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Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 5-coordinate geometry to six equivalent Te2- and five equivalent Se2- atoms. There are a spread of U–Te bond distances ranging from 3.34–3.73 Å. There are a spread of U–Se bond distances ranging from 2.98–3.11 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.02 Å. There are a spread of Te–Se bond distances ranging from 3.37–3.49 Å. Se2- is bonded to five equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing SeU5Te6 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCr5Te8 by Materials Project

KCr5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of K–Te bond distances ranging from 3.81–4.05 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.75 Å) Cr–Te bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.85 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.83 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one K1+ and four Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTe3O8 by Materials Project

FeTe3O8 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.02 Å. Te+4.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.15 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl2BiSbTe4 by Materials Project

Tl2BiSbTe4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.44 Å) and two longer (3.45 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (3.48 Å) and two longer (3.50 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.17 Å) and two longer (3.18 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (3.12 Å) and four longer (3.13 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Tl1+, one Bi3+, and two equivalent Sb3+ atoms to form TeTl3BiSb2 octahedra that share corners with six equivalent TeTl3BiSb2 octahedra and edges with twelve TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Ta2NbTeI7 by Materials Project

TaNb2TeI7Ta3TeI7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta3TeI7 sheet oriented in the (0, 0, 1) direction and one TaNb2TeI7 sheet oriented in the (0, 0, 1) direction. In the Ta3TeI7 sheet, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing TaTeI5 octahedra. The Ta–Te bond length is 2.73 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three Ta+3.50+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta+3.50+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ta+3.50+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.50+ atoms. In the TaNb2TeI7 sheet, Ta+3.50+ is bonded to one Te2- and five I1- atoms to form distorted TaTeI5 octahedra that share edges with four equivalent NbTeI5 octahedra. The Ta–Te bond length is 2.72 Å. There are a spread of Ta–I bond distances ranging from 2.75–3.05 Å. Nb2+ is bonded to one Te2- and five I1- atoms to form distorted NbTeI5 octahedra that share edges with two equivalent TaTeI5 octahedra and edges with two equivalent NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.06 Å. Te2- is bonded in a 12-coordinate geometry to one Ta+3.50+ and two equivalent Nb2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Nb2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ta+3.50+ and one Nb2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Ta+3.50+ and one Nb2+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ta+3.50+ and two equivalent Nb2+ atoms.

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DOE OSTI2020

Materials Data on Eu2CuTe4 by Materials Project

Eu2CuTe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.32 Å) and four longer (3.44 Å) Eu–Te bond lengths. Cu2+ is bonded to four equivalent Te2- atoms to form corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TePH3O11 by Materials Project

Na2PH3TeO11 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(FeTe2)4 by Materials Project

K7(FeTe2)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.59 Å) and four longer (3.82 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to four equivalent Te2- atoms to form KTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with two equivalent KTe4 tetrahedra. There are two shorter (3.50 Å) and two longer (3.56 Å) K–Te bond lengths. In the third 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 3.51–4.16 Å. Fe+2.25+ is bonded to four Te2- atoms to form FeTe4 tetrahedra that share corners with two equivalent KTe4 tetrahedra and edges with three equivalent FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and three equivalent Fe+2.25+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Fe+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YGaTe5 by Materials Project

Ba2YGaTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.47–4.03 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 3.02–3.27 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.76 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one Ga3+ atom to form distorted TeBa3Y2Ga octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2Ga octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4Ga square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted TeBa4Ga square pyramids that share corners with four equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2Ga octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5In4Te4S7 by Materials Project

Ba5In4Te4S7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share corners with eight equivalent InTe2S2 tetrahedra and faces with two equivalent BaS6 pentagonal pyramids. There are two shorter (3.25 Å) and four longer (3.33 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te2- and four S2- atoms. There are a spread of Ba–Te bond distances ranging from 3.76–3.84 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent Te2- and six S2- atoms. There are one shorter (3.85 Å) and one longer (3.87 Å) Ba–Te bond lengths. There are a spread of Ba–S bond distances ranging from 3.30–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form InTe2S2 tetrahedra that share corners with four equivalent BaS6 pentagonal pyramids and corners with three equivalent InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two S2- atoms to form distorted corner-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.83 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) In–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent In3+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form SBa2In2 tetrahedra that share corners with two equivalent SBa2In2 tetrahedra, corners with six equivalent SBa4In trigonal bipyramids, and edges with two equivalent SBa4In trigonal bipyramids. In the second S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share corners with two equivalent SBa4In square pyramids, corners with three equivalent SBa2In2 tetrahedra, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa4In square pyramid, an edgeedge with one SBa2In2 tetrahedra, and edges with three equivalent SBa4In trigonal bipyramids. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SBa4In square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SbTe3O8 by Materials Project

SbTe3O8 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.13 Å. Te+3.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.17 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(GaTe2)2 by Materials Project

ZnGa2Te4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to six Te2- atoms to form ZnTe6 octahedra that share corners with two equivalent GaTe6 octahedra, corners with four equivalent ZnTe6 octahedra, and edges with eight GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.80 Å) and four longer (2.91 Å) Zn–Te bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with two equivalent ZnTe6 octahedra, corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.84 Å) and four longer (2.91 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with four equivalent GaTe6 octahedra, edges with four equivalent ZnTe6 octahedra, and edges with four equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.79 Å) and four longer (2.91 Å) Ga–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the second Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms. The Te–Zn bond length is 2.80 Å. In the third Te2- site, Te2- is bonded to two equivalent Zn2+ and three Ga3+ atoms to form a mixture of corner and edge-sharing TeZn2Ga3 square pyramids. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to one Zn2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr2Ag3Te5 by Materials Project

CsEr2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.99 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share a cornercorner with one ErTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent ErTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Er–Te bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent ErTe6 octahedra. There are two shorter (2.82 Å) and two longer (2.88 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent ErTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–60°. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.87–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Cs1+, three equivalent Er3+, and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeP2 by Materials Project

KPTeP crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four phosphine molecules and one KPTe framework. In the KPTe framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing KTe4 trigonal pyramids. There are a spread of K–Te bond distances ranging from 3.66–3.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.88 Å. There are two inequivalent P+0.50+ sites. In the first P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. In the second P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and one P+0.50+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and one P+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ErInTe5 by Materials Project

Ba2ErInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with two equivalent ErTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Er–Te bond distances ranging from 2.98–3.28 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent ErTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.90 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Er3+ atom to form TeBa4Er square pyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with three equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted TeBa3Er2 trigonal bipyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with six TeBa4Er square pyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with two equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted TeBa3Er2In octahedra that share corners with six TeBa4Er square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with two equivalent TeBa3Er2In octahedra, edges with three equivalent TeBa4Er square pyramids, edges with three equivalent TeBa3Er2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4Er square pyramids, corners with four equivalent TeBa3Er2 trigonal bipyramids, edges with four TeBa4Er square pyramids, an edgeedge with one TeBa3Er2 trigonal bipyramid, and a faceface with one TeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–65°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗