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DOE OSTI2020

Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.95 Å) and two longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CuTeO4 sheet oriented in the (-1, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2(TeO3)3 by Materials Project

Mg2(TeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.51 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.25 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.55 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Te+4.67+ atoms. In the eighth O2- site, O2- is bonded to three Mg2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Mg2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.51 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.95 Å) and four longer (2.01 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6TeO6 by Materials Project

Li6(TeO6) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeO4 by Materials Project

BiTeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.76 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Te–O bond distances ranging from 1.92–2.48 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi2+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms.

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Materials Data on Ca2TeO5 by Materials Project

Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO5 by Materials Project

KTeO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four O atoms. All K–O bond lengths are 2.74 Å. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Te–O bond distances ranging from 1.84–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaTeO12 by Materials Project

K2NaTeO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Te is bonded to six O atoms to form distorted edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.82–2.22 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Na, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.41 Å. In the third O site, O is bonded to two equivalent K and two equivalent Te atoms to form edge-sharing OK2Te2 tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one K and two equivalent O atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one Na, and one O atom. The O–O bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeO4 by Materials Project

BiTeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. In the second Bi2+ site, Bi2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.52 Å. In the third Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.78 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.95–2.03 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Te–O bond distances ranging from 1.92–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Bi2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Bi2+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO4 by Materials Project

TeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TeO4 sheet oriented in the (0, 0, 1) direction. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO5 by Materials Project

K2TeO5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K2TeO5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.78 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.74 Å. In the third K site, K is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.57 Å) and one longer (2.60 Å) K–O bond lengths. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO4 by Materials Project

KTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.05 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO3 by Materials Project

TeO3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. All Te–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K7Na(TeO8)4 sheets oriented in the (0, 1, 0) direction. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (3.10 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.67 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 2.72 Å. In the fourth K site, K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.80 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.28 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
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Materials Data on TePb2O5 by Materials Project

Pb2TeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.14 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.93–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te6+ atoms.

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