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DOE OSTI2020

Materials Data on Na2Zn2(TeO3)3 by Materials Project

Na2Zn2(TeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Na2Zn2(TeO3)3 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.90 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.92 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Te4+ atom.

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Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TeO3 sheets oriented in the (0, 0, 1) direction. Te6+ is bonded to five O2- atoms to form corner-sharing TeO5 trigonal bipyramids. There is two shorter (1.80 Å) and three longer (2.18 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te6+ atoms.

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Materials Data on Fe(TeO3)2 by Materials Project

Fe(TeO3)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Fe(TeO3)2 frameworks. Fe2+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. Te5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one Te5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Fe2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te5+ atoms.

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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.

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Materials Data on TeO3 by Materials Project

TeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Te6+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms.

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Materials Data on Rb(TeO3)2 by Materials Project

Rb(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form RbO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Rb–O bond lengths are 3.21 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. All Te–O bond lengths are 2.00 Å. O is bonded in a 3-coordinate geometry to one Rb and two equivalent Te atoms.

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Materials Data on Fe2(TeO3)3 by Materials Project

Fe2(TeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted face-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.92 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 1.89–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Te4+ atoms.

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Materials Data on Ge(TeO3)2 by Materials Project

Ge(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ge4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ge–O bond distances ranging from 1.91–1.93 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Te4+ atom.

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Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with twelve TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.22 Å) and three longer (3.24 Å) Cs–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. In the second Te site, Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–72°. All Te–O bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two Te atoms.

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Materials Data on K(TeO3)2 by Materials Project

K(TeO3)2 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five 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 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.

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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.

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Materials Data on V(TeO3)4 by Materials Project

V(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share edges with three TeO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.20 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent VO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.80 Å. In the fourth Te5+ site, Te5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one V4+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms.

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Materials Data on Hg(TeO3)2 by Materials Project

Hg(TeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.55 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.85–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms.

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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 TeO3 by Materials Project

TeO3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two TeO ribbons oriented in the (0, 0, 1) direction. In each TeO ribbon, Te6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Te–O bond lengths are 2.12 Å. O2- is bonded in an L-shaped geometry to two equivalent Te6+ atoms.

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Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with twelve equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–O bond lengths are 3.24 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Te–O bond lengths are 2.00 Å. O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

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Materials Data on KY(TeO3)2 by Materials Project

KY(TeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.13 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. There are two 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 (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Te–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two equivalent K1+, one Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OK2YTe tetrahedra.

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Materials Data on Pu(TeO3)2 by Materials Project

PuTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.18–2.64 Å. There are two 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 1.91–2.53 Å. In the second 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 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pu4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pu4+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Te4+ atom.

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