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DOE OSTI2020

Materials Data on Te2Au by Materials Project

AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Rh by Materials Project

Y6RhTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to two equivalent Rh and one Te atom. Both Y–Rh bond lengths are 2.92 Å. The Y–Te bond length is 3.31 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Y–Rh bond lengths are 2.94 Å. There are one shorter (3.10 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Y–Te bond distances ranging from 3.06–3.31 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Rh and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.27 Å) Y–Rh bond lengths. Both Y–Te bond lengths are 3.28 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Y–Te bond lengths. In the sixth Y site, Y is bonded in a distorted L-shaped geometry to one Rh and one Te atom. The Y–Rh bond length is 3.25 Å. The Y–Te bond length is 3.13 Å. Rh is bonded in a 6-coordinate geometry to eight Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Te12I by Materials Project

Nb4Te12I crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te12I ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.93 Å. The Nb–I bond length is 3.01 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to five Te+1.50- and one I1- atom to form a mixture of corner and edge-sharing NbTe5I pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.65–2.95 Å. The Nb–I bond length is 3.00 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a single-bond geometry to one Nb+4.75+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. In the sixth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two Nb+4.75+ atoms. I1- is bonded in a 4-coordinate geometry to four Nb+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5FeTe3 by Materials Project

Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) and one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6AgTe2 by Materials Project

Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms to form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Ag18Te11 by Materials Project

Tl4Ag18Te11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.04 Å. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.02 Å. The Ag–Tl bond length is 3.60 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. The Ag–Tl bond length is 3.56 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are two shorter (2.95 Å) and two longer (3.00 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.57 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.54 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.20 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.04 Å. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te2- atoms. Both Ag–Ag bond lengths are 3.03 Å. The Ag–Tl bond length is 3.58 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.16 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.91 Å) and two longer (3.05 Å) Ag–Te bond lengths. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.08 Å. There are a spread of Ag–Te bond distances ranging from 2.89–3.05 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.89–3.06 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.91–3.06 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.57–3.61 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.61–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Te2- atoms. All Tl–Te bond lengths are 3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four Ag1+ and eight Te2- atoms. There are six shorter (3.69 Å) and two longer (3.70 Å) Tl–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Ag1+ and two Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 9-coordinate geometry to six Ag1+ and three Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the tenth Te2- site, Te2- is bonded in a cuboctahedral geometry to twelve Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6AgTe2 by Materials Project

Lu6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Lu–Ag bond lengths are 2.98 Å. The Lu–Te bond length is 3.17 Å. In the second Lu site, Lu is bonded to three equivalent Ag and two equivalent Te atoms to form distorted LuAg3Te2 square pyramids that share corners with two equivalent LuAg2Te3 square pyramids and edges with seven LuAg3Te2 square pyramids. There are two shorter (3.01 Å) and one longer (3.07 Å) Lu–Ag bond lengths. Both Lu–Te bond lengths are 3.17 Å. In the third Lu site, Lu is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted corner and edge-sharing LuAg2Te3 square pyramids. Both Lu–Ag bond lengths are 2.94 Å. There are one shorter (3.05 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Lu–Ag bond length is 3.57 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.30 Å. In the fifth Lu site, Lu is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Lu–Ag bond length is 3.43 Å. The Lu–Te bond length is 3.10 Å. In the sixth Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Lu–Te bond lengths. Ag is bonded in a 7-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8FeTe6 by Materials Project

Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.61 Å. There are two shorter (3.01 Å) and one longer (3.02 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Hf–Fe bond lengths are 2.72 Å. Both Hf–Te bond lengths are 3.02 Å. In the third Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (2.88 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 3.18 Å. There are a spread of Hf–Te bond distances ranging from 2.97–3.11 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Hf–Fe bond length is 2.75 Å. All Hf–Te bond lengths are 2.96 Å. Fe is bonded in a 7-coordinate geometry to nine Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded to six Hf atoms to form a mixture of distorted corner, edge, and face-sharing TeHf6 pentagonal pyramids. In the third Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6AgTe2 by Materials Project

Y6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Y–Ag bond lengths are 3.10 Å. The Y–Te bond length is 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Ag and two equivalent Te atoms. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–Ag bond lengths. Both Y–Te bond lengths are 3.18 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Ag and one Te atom. The Y–Ag bond length is 3.42 Å. The Y–Te bond length is 3.16 Å. In the fourth Y site, Y is bonded to two equivalent Ag and three Te atoms to form distorted edge-sharing YAg2Te3 square pyramids. Both Y–Ag bond lengths are 3.03 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Y–Ag bond length is 3.76 Å. There are a spread of Y–Te bond distances ranging from 3.10–3.38 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. All Y–Te bond lengths are 3.14 Å. Ag is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Te2Pd by Materials Project

Y6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Y–Pd bond lengths are 3.00 Å. The Y–Te bond length is 3.31 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Y–Pd bond length is 3.35 Å. The Y–Te bond length is 3.14 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.98 Å) and one longer (3.25 Å) Y–Pd bond lengths. Both Y–Te bond lengths are 3.22 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Y–Pd bond length is 3.74 Å. There are a spread of Y–Te bond distances ranging from 3.08–3.34 Å. In the sixth Y site, Y is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing YTe3Pd2 trigonal bipyramids. Both Y–Pd bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.21 Å) Y–Te bond lengths. Pd is bonded in a 9-coordinate geometry to nine Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Te2 by Materials Project

Y7Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to eleven Y atoms. There are a spread of Y–Y bond distances ranging from 3.30–3.87 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Y and three Te atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to three equivalent Y and two equivalent Te atoms. Both Y–Te bond lengths are 3.11 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to one Y and four Te atoms. There are a spread of Y–Te bond distances ranging from 3.14–3.66 Å. In the fifth Y site, Y is bonded in a distorted single-bond geometry to two equivalent Y and one Te atom. The Y–Te bond length is 3.27 Å. In the sixth Y site, Y is bonded in a distorted single-bond geometry to one Y and one Te atom. The Y–Te bond length is 3.29 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6CuTe2 by Materials Project

Lu6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Lu–Te bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.10 Å) Lu–Cu bond lengths. Both Lu–Te bond lengths are 3.18 Å. In the third Lu site, Lu is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Lu–Cu bond lengths are 2.86 Å. The Lu–Te bond length is 3.20 Å. In the fourth Lu site, Lu is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Lu–Cu bond length is 3.47 Å. There are a spread of Lu–Te bond distances ranging from 3.03–3.26 Å. In the fifth Lu site, Lu is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing LuCu2Te3 trigonal bipyramids. Both Lu–Cu bond lengths are 2.84 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Lu–Te bond lengths. In the sixth Lu site, Lu is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Lu–Cu bond length is 3.34 Å. The Lu–Te bond length is 3.07 Å. Cu is bonded in a 9-coordinate geometry to nine Lu atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Lu atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Bi7Te12)2 by Materials Project

Sm3(Bi7Te12)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.13–3.61 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.15–3.56 Å. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.49 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.13–3.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.89 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.04–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.66 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.93 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.09–3.76 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.69 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.75 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sm2+ and three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(Sb7Te12)2 by Materials Project

Yb3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.14–3.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.09–3.38 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.18–3.64 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of Sb–Te bond distances ranging from 2.90–3.54 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.12 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, corners with two equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–76°. There are a spread of Sb–Te bond distances ranging from 2.87–3.52 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–Te bond distances ranging from 2.91–3.20 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Sb–Te bond distances ranging from 2.95–3.32 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of Sb–Te bond distances ranging from 2.88–3.49 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share a cornercorner with one SbTe6 octahedra, corners with two equivalent SbTe5 trigonal bipyramids, an edgeedge with one SbTe6 octahedra, and an edgeedge with one SbTe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with seven SbTe6 octahedra, corners with three equivalent SbTe6 pentagonal pyramids, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with three SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Sb–Te bond distances ranging from 2.95–3.46 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing SbTe5 square pyramids. The corner-sharing octahedra tilt angles range from 41–89°. There are a spread of Sb–Te bond distances ranging from 2.89–3.29 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with eleven SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and faces with two SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–76°. There are a spread of Sb–Te bond distances ranging from 2.94–3.43 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, edges with five SbTe6 octahedra, an edgeedge with one SbTe5 trigonal bipyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sb–Te bond distances ranging from 2.96–3.36 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, an edgeedge with one SbTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Sb–Te bond distances ranging from 3.06–3.23 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with five SbTe6 octahedra, a cornercorner with one SbTe5 square pyramid, edges with three SbTe6 octahedra, an edgeedge with one SbTe5 square pyramid, and a faceface with one SbTe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Sb–Te bond distances ranging from 2.95–3.48 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal pyramidal geometry to two Yb3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Yb3+ and two Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb3+ and three Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the thirteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+ and three Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twentieth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and three Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to two Yb3+ and two Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb3+ and four Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Sb7Te12)2 by Materials Project

Sm3(Sb7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Te2- atoms to form distorted SmTe7 pentagonal bipyramids that share corners with three SbTe6 pentagonal pyramids, an edgeedge with one SbTe6 octahedra, and edges with two SbTe6 pentagonal pyramids. There are a spread of Sm–Te bond distances ranging from 3.12–3.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.10–3.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.18–3.50 Å. There are fourteen inequivalent Sb+2.79+ sites. In the first Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.58 Å. In the second Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 pentagonal pyramids that share a cornercorner with one SbTe6 octahedra, a cornercorner with one SmTe7 pentagonal bipyramid, corners with three equivalent SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, an edgeedge with one SbTe6 pentagonal pyramid, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–Te bond distances ranging from 2.87–3.50 Å. In the third Sb+2.79+ site, Sb+2.79+ is bonded in a distorted octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.39 Å. In the fourth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with six SbTe6 pentagonal pyramids, an edgeedge with one SmTe7 pentagonal bipyramid, and a faceface with one SbTe6 pentagonal pyramid. There are a spread of Sb–Te bond distances ranging from 2.88–3.36 Å. In the fifth Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing SbTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–80°. There are a spread of Sb–Te bond distances ranging from 2.93–3.43 Å. In the sixth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.95–3.53 Å. In the seventh Sb+2.79+ site, Sb+2.79+ is bonded to six Te2- atoms to form SbTe6 pentagonal pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SmTe7 pentagonal bipyramids, corners with four SbTe6 pentagonal pyramids, and an edgeedge with one SmTe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–Te bond distances ranging from 2.96–3.38 Å. In the eighth Sb+2.79+ site, Sb+2.79+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.82–2.96 Å. In the ninth Sb+2.79+ site, Sb+2.79+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.85–3.55 Å. In the tenth Sb+2.79+ site, Sb+2.79+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.97–3.62 Å. In the eleventh Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.86–3.63 Å. In the twelfth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.92–3.10 Å. In the thirteenth Sb+2.79+ site, Sb+2.79+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.84–3.46 Å. In the fourteenth Sb+2.79+ site, Sb+2.79+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–3.51 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the third Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Sb+2.79+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sm3+ and two Sb+2.79+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and three Sb+2.79+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Sm3+ and four Sb+2.79+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twelfth Te2- site, Te2- is bonded to four Sb+2.79+ atoms to form distorted corner-sharing TeSb4 trigonal pyramids. In the thirteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Sb+2.79+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and three Sb+2.79+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and one Sb+2.79+ atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to four Sb+2.79+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sm3+ and two Sb+2.79+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Sb+2.79+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Sm3+ and two Sb+2.79+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CrTe4 by Materials Project

Ta4CrTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CrTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are two shorter (2.87 Å) and two longer (2.93 Å) Ta–Te bond lengths. Cr is bonded in a distorted q6 geometry to eight Ta and two equivalent Cr atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–Cr bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd7 by Materials Project

Pd7Te2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to twelve Pd and two equivalent Te atoms. There are six shorter (2.87 Å) and six longer (3.02 Å) Pd–Pd bond lengths. Both Pd–Te bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.15 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.25 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–2.77 Å. Both Pd–Te bond lengths are 2.68 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Te atom. The Pd–Te bond length is 2.52 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and one Te atom. The Pd–Te bond length is 2.56 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms. In the third Te site, Te is bonded in a 12-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗