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DOE OSTI2020

Materials Data on Al2Te3 by Materials Project

Al2Te3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Al2Te3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.57–2.71 Å. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.59–2.69 Å. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.58–2.72 Å. In the fourth Al3+ site, Al3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.59–2.70 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Al3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Al3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr5Te6 by Materials Project

Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2Te4Cl7 by Materials Project

Bi4TeCl14(Te)7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of twenty-eight tellurium molecules and two Bi4TeCl14 sheets oriented in the (0, 0, 1) direction. In each Bi4TeCl14 sheet, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.16 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi3+ and one Te+0.25+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

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Materials Data on Sr3Te4O11 by Materials Project

Sr3Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.84 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.21 Å. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.56 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 1.88–2.81 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom.

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Materials Data on Be2Te7Cl6 by Materials Project

(BeTeCl3)2(Te)5 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of ten tellurium molecules and two BeTeCl3 ribbons oriented in the (1, 0, 0) direction. In each BeTeCl3 ribbon, Be2+ is bonded to four Cl1- atoms to form edge-sharing BeCl4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.07 Å) Be–Cl bond lengths. Te+0.29+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Be2+ and one Te+0.29+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga2Te4O11 by Materials Project

Ga2Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. 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 1.91–2.21 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom.

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Materials Data on Cd2Te2O7 by Materials Project

Cd2Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.62 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid, an edgeedge with one CdO6 octahedra, and edges with three TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.37–2.63 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four TeO6 octahedra and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Cd–O bond distances ranging from 2.27–2.31 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.46 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.94 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one CdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the third Te5+ site, Te5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.64 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Te–O bond distances ranging from 1.90–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te5+ atom. In the thirteenth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms.

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Materials Data on CuTe2Cl by Materials Project

CuTe2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to two Te1- and two equivalent Cl1- atoms to form distorted corner-sharing CuTe2Cl2 tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Cu–Te bond lengths. Both Cu–Cl bond lengths are 2.35 Å. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Te1-, and two equivalent Cl1- atoms. There are one shorter (2.73 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.52 Å) and one longer (3.56 Å) Te–Cl bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ and two equivalent Te1- atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.

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Materials Data on CuTe2Br by Materials Project

CuTe2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to two Te1- and two equivalent Br1- atoms to form corner-sharing CuTe2Br2 tetrahedra. There are one shorter (2.55 Å) and one longer (2.56 Å) Cu–Te bond lengths. There are one shorter (2.48 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to one Cu3+, two equivalent Te1-, and two equivalent Br1- atoms. There are one shorter (2.75 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.58 Å) and one longer (3.62 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu3+ and two equivalent Te1- atoms. Br1- is bonded in a distorted water-like geometry to two equivalent Cu3+ and two equivalent Te1- atoms.

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Materials Data on Ga2Te3 by Materials Project

Ga2Te3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ga2Te3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.76 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.58 Å) and two longer (2.68 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

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Materials Data on Tl9SbTe6 by Materials Project

Tl9SbTe6 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.64 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.79 Å. In the third Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.43–3.72 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.00–3.40 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom.

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Materials Data on Cd(Ga3Te5)2 by Materials Project

Cd(Ga3Te5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with eight GaTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one CdTe4 tetrahedra and corners with six GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.71 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with five GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.71 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.

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Materials Data on ThTeO by Materials Project

ThTeO is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to five equivalent Te2- and four equivalent O2- atoms. There are four shorter (3.30 Å) and one longer (3.60 Å) Th–Te bond lengths. All Th–O bond lengths are 2.44 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Th4+, four equivalent Te2-, and four equivalent O2- atoms. All Te–Te bond lengths are 3.59 Å. All Te–O bond lengths are 3.49 Å. O2- is bonded to four equivalent Th4+ and four equivalent Te2- atoms to form a mixture of edge and face-sharing OTh4Te4 tetrahedra.

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Materials Data on Nb3SiTe6 by Materials Project

Nb3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–2.89 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–2.96 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted edge and face-sharing NbTe6 pentagonal pyramids. There are four shorter (2.84 Å) and two longer (2.96 Å) Nb–Te bond lengths. Si4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+2.67+ and one Si4+ atom.

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Materials Data on NbTe4Ir by Materials Project

NbIrTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two NbIrTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.67–2.94 Å. In the second Nb5+ site, Nb5+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share edges with two equivalent IrTe6 octahedra and edges with four NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir3+ site, Ir3+ is bonded to six Te2- atoms to form IrTe6 octahedra that share edges with two equivalent NbTe6 octahedra and edges with four IrTe6 octahedra. There are a spread of Ir–Te bond distances ranging from 2.67–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ir3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ir3+ atom.

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DOE OSTI2020

Materials Data on CsNb(CuTe2)2 by Materials Project

CsNb(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.55 Å. Nb5+ is bonded to four Te2- atoms to form NbTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Nb5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTa(CuTe2)2 by Materials Project

CsTa(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–4.30 Å. Ta5+ is bonded to four Te2- atoms to form TaTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.63–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.64 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ta5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Ta5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ta5+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4BTe8 by Materials Project

Ta4BTe8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of two boron molecules and one TaTe2 framework. In the TaTe2 framework, there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.77–2.90 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.79–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta+3.25+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.25+ and one Te2- atom.

36 MATERIALS SCIENCE↗