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DOE OSTI2020

Materials Data on TaTe4Rh by Materials Project

TaRhTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRhTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.94 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RhTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.91 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. In the second Rh3+ site, Rh3+ is bonded to six Te2- atoms to form RhTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.66–2.73 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Rh3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Rh3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Rh3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaUTe4 by Materials Project

BaUTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.46–3.74 Å. U6+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.15–3.30 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent U6+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent U6+, and one Te2- atom. The Te–Te bond length is 2.82 Å. In the third Te2- site, Te2- is bonded to three equivalent Ba2+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing TeBa3U2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te4ClO12 by Materials Project

Fe2Te4O12Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.96 Å. The Te–Cl bond length is 3.11 Å. In the second Te5+ site, Te5+ is bonded in a distorted see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.02 Å. The Te–Cl bond length is 3.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te5+ and two equivalent Cl1- atoms. There are one shorter (3.18 Å) and one longer (3.35 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+, one Te5+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Te5+ atom. Cl1- is bonded in a 12-coordinate geometry to four Te5+ and ten O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr2Ag3Te5 by Materials Project

CsPr2Ag3Te5 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 3.87–3.99 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share a cornercorner with one PrTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent PrTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pr–Te bond distances ranging from 3.16–3.26 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 PrTe6 octahedra. There are two shorter (2.85 Å) and two longer (2.96 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 two equivalent TeCsPr3Ag2 octahedra, corners with four equivalent PrTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent PrTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.95 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 Pr3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Pr3+, and two equivalent Ag1+ atoms to form distorted TeCsPr3Ag2 octahedra that share a cornercorner with one TeCsPr3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsPr3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
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Materials Data on Cu2SnTe3 by Materials Project

Cu2SnTe3 is Enargite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. 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 five equivalent SnTe4 tetrahedra and corners with seven CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and corners with six equivalent SnTe4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Cu–Te bond lengths. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SnTe4 tetrahedra and corners with eight CuTe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.61 Å) Cu–Te bond lengths. Sn4+ is bonded to four Te2- atoms to form SnTe4 tetrahedra that share corners with two equivalent SnTe4 tetrahedra and corners with ten CuTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.84–2.91 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two equivalent Sn4+ atoms to form corner-sharing TeCu2Sn2 tetrahedra. In the second Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra. In the third Te2- site, Te2- is bonded to three Cu1+ and one Sn4+ atom to form corner-sharing TeCu3Sn tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li(TiTe2)5 by Materials Project

Li(TiTe2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Te bond distances ranging from 2.82–2.84 Å. There are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with three equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.77–2.80 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.78 Å) and two longer (2.80 Å) Ti–Te bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.78–2.83 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2GdGaTe5 by Materials Project

Ba2GdGaTe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.51–3.92 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 3.51–3.93 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share edges with two equivalent GdTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Gd–Te bond distances ranging from 3.08–3.26 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent GdTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing TeBa4Ga square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Gd3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AgBiTe2 by Materials Project

AgBiTe2 is Caswellsilverite 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 equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–Te bond lengths are 3.02 Å. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six BiTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.03 Å) and three longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.19 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six AgTe6 octahedra, edges with six AgTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Bi–Te bond lengths are 3.18 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2DyGaTe5 by Materials Project

Ba2DyGaTe5 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 3.48–3.85 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 3.47–4.02 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.01–3.27 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 DyTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with three equivalent TeBa3Dy2Ga octahedra, edges with four TeBa4Dy square pyramids, and edges with three equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted TeBa3Dy2 trigonal bipyramids that share corners with two equivalent TeBa3Dy2Ga octahedra, corners with six TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2Ga octahedra, edges with four TeBa4Dy square pyramids, and edges with two equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Dy3+, and one Ga3+ atom to form distorted TeBa3Dy2Ga octahedra that share corners with six TeBa4Dy square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with two equivalent TeBa3Dy2Ga octahedra, edges with three equivalent TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2 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 TeBa3Dy2Ga octahedra, corners with four equivalent TeBa4Dy square pyramids, corners with four equivalent TeBa3Dy2 trigonal bipyramids, edges with four TeBa4Dy square pyramids, an edgeedge with one TeBa3Dy2 trigonal bipyramid, and a faceface with one TeBa3Dy2Ga 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 Dy3+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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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 9-coordinate geometry to five equivalent Te2- and four equivalent Se2- atoms. There are four shorter (3.25 Å) and one longer (3.31 Å) U–Te bond lengths. There are a spread of U–Se bond distances ranging from 2.89–2.97 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.67 Å. There are a spread of Te–Se bond distances ranging from 3.42–3.91 Å. Se2- is bonded to four equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing SeU4Te6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NdInTe5 by Materials Project

Ba2NdInTe5 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 3.53–3.85 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 3.51–3.91 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share edges with two equivalent NdTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Nd–Te bond distances ranging from 3.08–3.38 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 NdTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.92 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Nd3+ atom to form TeBa4Nd square pyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with three equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Nd3+ atoms to form distorted TeBa3Nd2 trigonal bipyramids that share corners with two equivalent TeBa3Nd2In octahedra, corners with six TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2In octahedra, edges with four TeBa4Nd square pyramids, and edges with two equivalent TeBa3Nd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Nd3+, and one In3+ atom to form distorted TeBa3Nd2In octahedra that share corners with six TeBa4Nd square pyramids, corners with two equivalent TeBa3Nd2 trigonal bipyramids, edges with two equivalent TeBa3Nd2In octahedra, edges with three equivalent TeBa4Nd square pyramids, edges with three equivalent TeBa3Nd2 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 TeBa3Nd2In octahedra, corners with four equivalent TeBa4Nd square pyramids, corners with four equivalent TeBa3Nd2 trigonal bipyramids, edges with four TeBa4Nd square pyramids, an edgeedge with one TeBa3Nd2 trigonal bipyramid, and a faceface with one TeBa3Nd2In octahedra. The corner-sharing octahedra tilt angles range from 41–64°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Nd3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTe4O9 by Materials Project

BaTe4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.32 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 O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.35 Å. In the second 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 1.87–2.21 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.85 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 1.85–2.35 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and three Te4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tl2CuTe2 by Materials Project

CuTl2Te2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Cu–Te bond lengths are 3.41 Å. Tl1+ is bonded in a 8-coordinate geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Tl–Tl bond lengths are 3.09 Å. All Tl–Te bond lengths are 3.39 Å. Te2- is bonded in a 9-coordinate geometry to four equivalent Cu2+, four equivalent Tl1+, and one Te2- atom. The Te–Te bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(TeSe)3 by Materials Project

Bi4(TeSe)3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi4(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with nine BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are three shorter (2.91 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.11 Å. In the third Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Se2- atoms to form distorted TeBi3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi6 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi6 octahedra, and edges with six equivalent TeBi3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Te–Se bond lengths are 3.99 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with six equivalent SeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2CuAg(TeSe)2 by Materials Project

AgCuGa2(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.75 Å. Both Ag–Se bond lengths are 2.69 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.51 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.48 Å. In the second Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.66 Å. Both Ga–Se bond lengths are 2.51 Å. Te2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form TeGa2CuAg tetrahedra that share corners with four equivalent TeGa2CuAg tetrahedra and corners with eight equivalent SeGa2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form SeGa2CuAg tetrahedra that share corners with four equivalent SeGa2CuAg tetrahedra and corners with eight equivalent TeGa2CuAg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeTeO6 by Materials Project

Li2FeTeO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2FeTeO6 sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.75–2.32 Å. In the second Li site, Li is bonded in a distorted water-like geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.35–2.46 Å. Fe is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.54 Å. Te is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.24 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a 2-coordinate geometry to two Li and one Fe atom. In the fourth O site, O is bonded in a water-like geometry to two Li atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one Fe atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeSbTe3 by Materials Project

GeSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge3+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.86 Å) and three longer (3.14 Å) Ge–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.12 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge3+ and three equivalent Sb3+ atoms to form edge-sharing TeGe3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.55 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ge3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4SiTe4 by Materials Project

Nb4SiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Nb4SiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the second Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are a spread of Nb–Te bond distances ranging from 2.85–2.94 Å. In the third Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.64 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. In the fourth Nb3+ site, Nb3+ is bonded to two equivalent Si4- and four Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSi2Te4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. Both Nb–Si bond lengths are 2.63 Å. There are two shorter (2.85 Å) and two longer (2.94 Å) Nb–Te bond lengths. Si4- is bonded in a 10-coordinate geometry to eight Nb3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.

36 MATERIALS SCIENCE↗