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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 Ag2Hg2(TeO4)3 by Materials Project

Ag2Hg2(TeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.89 Å. Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.85 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, 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 49°. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.96–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Hg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Hg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Hg2+, and two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Te6+ atom to form distorted corner-sharing OAg2HgTe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTl2(TeO4)2 by Materials Project

UTl2(TeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two Tl1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+, one Tl1+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb3(TeO4)4 by Materials Project

NaNb3(TeO4)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 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 (1.84 Å) and two longer (1.94 Å) Te–O bond length. 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 1.93–2.80 Å. In the third 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 1.91–2.92 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.95 Å) Te–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Nb5+, and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ 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 distorted bent 150 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and two Te4+ atoms to form distorted corner-sharing ONa2Te2 tetrahedra. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTl2(TeO4)2 by Materials Project

UTl2(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.29 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.47 Å) and one longer (2.90 Å) Tl–O bond lengths. There are two 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 1.87–2.70 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 1.87–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, two equivalent Tl1+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.94–2.05 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. In the third Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2SbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the third O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2Te2 tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the fifth O site, O is bonded to two Li, one Sb, and one Te atom to form a mixture of distorted edge and corner-sharing OLi2SbTe trigonal pyramids. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2SbTe tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the ninth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the eleventh O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 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 TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. 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 NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, 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. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti(TeO4)3 by Materials Project

Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two 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 TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 1.92–2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 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 1.94–2.04 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 TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Te–O bond distances ranging from 1.91–2.01 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, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. In the third 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 TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Te–O bond distances ranging from 1.92–2.05 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 Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb(TeO4)3 by Materials Project

Li4Nb(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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 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 1.98–2.71 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with three TeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 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 NbO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. 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, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.02–2.12 Å. In the third 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, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, 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 Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 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 2.00–2.05 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 NbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 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 and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti(TeO4)3 by Materials Project

Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three 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 1.91–2.62 Å. In the second 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 1.96–2.65 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–O bond distances ranging from 2.00–2.33 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are five inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TeO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Te–O bond distances ranging from 1.94–2.04 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 and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. In the fourth 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 TiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form distorted edge-sharing OLi2TiTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 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 SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+, 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 bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom.

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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.02 Å) and two longer (2.04 Å) Sb–O bond lengths. 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 SbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 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 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 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 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 1.96–2.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.02 Å. There are six 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 NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Te–O bond distances ranging from 1.90–1.99 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 and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Te–O bond distances ranging from 1.91–2.01 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 and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V(TeO4)3 by Materials Project

Li4V(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 2.02–2.40 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 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.08–2.28 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 2.02–2.40 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 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 four equivalent TeO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Te–O bond distances ranging from 1.90–2.11 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.51 Å. In the third Te+5.33+ site, Te+5.33+ 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 37–63°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with four OLi2Te2 trigonal pyramids and an edgeedge with one OLi2VTe trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 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 TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, 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. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with eight TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are two shorter (1.95 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.24 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 2.03–2.46 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Sb, and one Te atom to form distorted corner-sharing OLi2SbTe trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn(TeO4)3 by Materials Project

Li4Mn(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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 1.99–2.31 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 2.03–2.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Mn–O bond length. 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 TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.30 Å) Te–O bond lengths. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.95–1.98 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, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2MnTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms.

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