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DOE OSTI2020

Materials Data on TaTe2 by Materials Project

TaTe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TaTe2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. In the second Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.65–2.93 Å. In the third Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.77–2.94 Å. In the fourth Ta4+ site, Ta4+ is bonded to six Te2- atoms to form distorted edge-sharing TaTe6 octahedra. There are four shorter (2.89 Å) and two longer (2.91 Å) Ta–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta4+ atoms.

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Materials Data on RbGdTe4 by Materials Project

RbGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Rb–Te bond lengths are 3.81 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.23 Å. Te1- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.84 Å.

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Materials Data on KTe by Materials Project

KTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te1- atoms to form edge-sharing KTe6 octahedra. All K–Te bond lengths are 3.68 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Te1- atoms. All K–Te bond lengths are 3.56 Å. Te1- is bonded in a 7-coordinate geometry to six K1+ and one Te1- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Te3(PbO4)2 by Materials Project

Pb2Te3O8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.14 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 (1.90 Å) and two longer (1.93 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 1.89–2.37 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.18 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Pb2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms.

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Materials Data on Te2AuCl by Materials Project

AuTe2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Au5+ is bonded in a 5-coordinate geometry to four equivalent Te2- and one Cl1- atom. All Au–Te bond lengths are 2.73 Å. The Au–Cl bond length is 3.15 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Au5+, one Te2-, and three equivalent Cl1- atoms. The Te–Te bond length is 2.81 Å. There are one shorter (3.28 Å) and two longer (3.44 Å) Te–Cl bond lengths. Cl1- is bonded in a 7-coordinate geometry to one Au5+ and six equivalent Te2- atoms.

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Materials Data on Te5(O2F11)2 by Materials Project

Te5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four Te5(O2F11)2 clusters. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.93 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TeO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.94 Å. Both Te–F bond lengths are 1.88 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

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Materials Data on Te6Cl2O11 by Materials Project

Te6O11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Te6O11Cl2 ribbon oriented in the (0, 1, 0) direction. there are three inequivalent Te4+ sites. In the first 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 1.93–2.22 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 1.93–2.22 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.94 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (2.96 Å) and one longer (2.97 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

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Materials Data on NbTeBr3 by Materials Project

NbTeBr3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to two equivalent Te2- and five Br1- atoms. There are one shorter (2.81 Å) and one longer (2.90 Å) Nb–Te bond lengths. There are a spread of Nb–Br bond distances ranging from 2.56–2.79 Å. Te2- is bonded in a 9-coordinate geometry to two equivalent Nb5+, one Te2-, and six Br1- atoms. The Te–Te bond length is 2.70 Å. There are a spread of Te–Br bond distances ranging from 3.51–4.22 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ and one Te2- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and three equivalent Te2- atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3Te4O11 by Materials Project

Ba3Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 Å. There are four inequivalent Te4+ sites. In the first 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 1.87–2.57 Å. In the second Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.30 Å. In the third Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Te–O bond length. 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 1.89–2.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom.

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Materials Data on Ge5(Te4As)2 by Materials Project

Ge5(AsTe4)2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge5(AsTe4)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 2.99 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.97 Å) and three longer (3.02 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.98 Å) and three longer (3.00 Å) Ge–Te bond lengths. As2- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.05 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As2- atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with six TeGe3As3 octahedra and edges with twelve TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As2- atoms.

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Materials Data on Hg3(TeI)2 by Materials Project

Hg3(TeI)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to two Te2- and two equivalent I1- atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Hg–Te bond lengths. There are one shorter (3.12 Å) and one longer (3.30 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded to two Te2- and two I1- atoms to form distorted HgTe2I2 trigonal pyramids that share corners with three equivalent HgTe2I4 octahedra and corners with two equivalent HgTe2I2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–82°. There are one shorter (2.77 Å) and one longer (2.79 Å) Hg–Te bond lengths. There are one shorter (3.04 Å) and one longer (3.25 Å) Hg–I bond lengths. In the third Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four I1- atoms to form corner-sharing HgTe2I4 octahedra. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.58 Å) and two longer (3.76 Å) Hg–I bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two equivalent Te2- and two equivalent I1- atoms to form distorted HgTe2I2 tetrahedra that share corners with two equivalent HgTe2I4 octahedra and corners with four equivalent HgTe2I2 trigonal pyramids. The corner-sharing octahedral tilt angles are 87°. Both Hg–Te bond lengths are 2.78 Å. Both Hg–I bond lengths are 3.11 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Hg2+ atoms.

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Materials Data on Nb3GeTe6 by Materials Project

Nb3GeTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nb3GeTe6 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 a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted face and edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the third 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 2.82–2.90 Å. Ge4+ is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Ge–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 Ge4+ 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 Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2Te4O11 by Materials Project

Bi2Te4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.77 Å. There are four inequivalent Te4+ sites. In the first 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 1.90–2.37 Å. In the second 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 1.89–2.93 Å. In the third 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 1.90–2.47 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.73 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Bi3+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Te4+ atoms.

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Materials Data on K2Te4O9 by Materials Project

K2Te4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.35 Å. There are four inequivalent Te4+ sites. In the first 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 1.89–2.42 Å. In the second 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 1.85–2.37 Å. In the third 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 1.89–2.40 Å. In the fourth Te4+ site, Te4+ is bonded to five O2- atoms to form distorted edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.88–2.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Te4+ atoms.

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Materials Data on Te2O3F2 by Materials Project

Te2O3F2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te2O3F2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.54 Å. The Te–F bond length is 1.96 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. The Te–F bond length is 2.03 Å. There are three 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 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.

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Materials Data on Te4P2O13 by Materials Project

Te4P2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent Te4+ sites. In the first 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 1.92–2.14 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.79 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.45 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.94 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. 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 1-coordinate geometry to one P5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.

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DOE OSTI2020

Materials Data on K3BiTe3 by Materials Project

K3BiTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are three shorter (3.70 Å) and three longer (3.78 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are three shorter (3.53 Å) and three longer (3.72 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, corner, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are three shorter (3.54 Å) and three longer (3.73 Å) K–Te bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 2.92 Å. Te2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted edge, corner, and face-sharing TeK6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa3Te5 by Materials Project

NaGa3Te5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six NaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Na–Te bond distances ranging from 3.26–3.39 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra and corners with twelve GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. All Na–Te bond lengths are 3.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–77°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing TeNa2Ga2 tetrahedra. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗