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DOE OSTI2020

Materials Data on Li4Fe(TeO4)3 by Materials Project

Li4Fe(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 2.00–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TeO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Te–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti(TeO4)3 by Materials Project

Li4Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.26 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 2.11–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te+5.33+ atom to form distorted OLi2TiTe trigonal pyramids that share corners with two equivalent OLi2Te2 tetrahedra, corners with two equivalent OLi2TiTe trigonal pyramids, and an edgeedge with one OLi2TiTe trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four equivalent OLi2Te2 tetrahedra and corners with two equivalent OLi2TiTe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ge(TeO4)3 by Materials Project

Cs2Ge(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent GeO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.09 Å) and three longer (3.10 Å) Cs–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TeO4)3 by Materials Project

K2(TeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 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 octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Te atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(TeO4)3 by Materials Project

K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(TeO4)3 by Materials Project

Rb2(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.08 Å) and three longer (3.43 Å) Rb–O bond lengths. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There is two shorter (1.92 Å) and four longer (1.99 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 Rb and one Te atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Rb and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti(TeO4)3 by Materials Project

Rb2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine TeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Rb–O bond distances ranging from 3.01–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There is two shorter (1.90 Å) and four longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbIn(TeO4)2 by Materials Project

NbIn(TeO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.52 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 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr(TeO4)3 by Materials Project

Li4Cr(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.06 Å) and four longer (2.25 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.00 Å) and four longer (2.05 Å) Cr–O bond lengths. 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 TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. In the second Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Al(TeO4)3 by Materials Project

Cs2Al(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form distorted CsO6 octahedra that share corners with three equivalent AlO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are three shorter (3.09 Å) and three longer (3.12 Å) Cs–O bond lengths. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. All Al–O bond lengths are 1.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There is two shorter (1.90 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Al, and one Te atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YV(TeO4)2 by Materials Project

YV(TeO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.45 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 (1.92 Å) and one longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.95 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBi(TeO4)2 by Materials Project

BiNbTe2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.77 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 1.93–2.29 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 1.89–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Bi3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu2(TeO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(TeO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb(TeO4)2 by Materials Project

YNbTe2O8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Nb–O bond distances ranging from 1.83–2.24 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 (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(TeO4)2 by Materials Project

(Co6Te4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Co6Te4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.50 Å. In the Co6Te4O15 framework, there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 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 one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom.

36 MATERIALS SCIENCE↗