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DOE OSTI2020

Materials Data on Cd2Te2O7 by Materials Project

Cd2Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.62 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid, an edgeedge with one CdO6 octahedra, and edges with three TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.37–2.63 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four TeO6 octahedra and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Cd–O bond distances ranging from 2.27–2.31 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.46 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.94 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one CdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the third Te5+ site, Te5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.64 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Te–O bond distances ranging from 1.90–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te5+ atom. In the thirteenth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2TeO6 by Materials Project

In2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent InO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent InO6 octahedra and edges with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2TeO6 by Materials Project

Sc2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sc–O bond distances ranging from 2.08–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent ScO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ScO6 octahedra and edges with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Te3O14 by Materials Project

Ca5Te3O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ca–O bond distances ranging from 2.28–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.78 Å) Ca–O bond lengths. 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 TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.89 Å) and four longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra.

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 Li3Cu4TeO8 by Materials Project

Li3Cu4TeO8 crystallizes in the monoclinic C2/m 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 equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.02 Å) and four longer (2.63 Å) Li–O bond lengths. There are three inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (2.03 Å) and four longer (2.30 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are two shorter (1.97 Å) and four longer (2.36 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.95 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Cu+1.75+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Cu+1.75+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Cu+1.75+ atoms to form distorted corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2TeO6 by Materials Project

Ho2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ho–O bond distances ranging from 2.24–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 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 six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom.

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 Y2TeO6 by Materials Project

Y2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.23–2.36 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 six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TeO6 by Materials Project

Er2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent ErO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent ErO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Er–O bond distances ranging from 2.20–2.32 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 six equivalent ErO6 octahedra and edges with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ErO6 octahedra and edges with three equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Lu–O bond distances ranging from 2.19–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 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 six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2P4H3O16 by Materials Project

P4H3Te2O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.16 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.09–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one P+4.75+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P+4.75+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cu3(TeO8)2 by Materials Project

Li4Ti3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four TiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.53 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.95–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu2+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Te5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cu2+ atoms to form corner-sharing OLiTiCu2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu2+, and one Te5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Te5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one Te5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu2+, and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu2+, and one Te5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one Te5+ atom to form distorted corner-sharing OLiCu2Te tetrahedra.

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 Dy2TeO6 by Materials Project

Dy2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent DyO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Dy–O bond distances ranging from 2.25–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent DyO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 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 six equivalent DyO6 octahedra and edges with three equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent DyO6 octahedra and edges with three equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3TeO8 by Materials Project

Li4Fe3TeO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.23–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.18 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.16 Å) and two longer (2.19 Å) Fe–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.17 Å) and two longer (2.19 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi3Fe2Te octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Te4+ atom to form OLi3Fe2Te octahedra that share corners with six equivalent OLi3Fe2Te octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Fe+2.67+, and one Te4+ atom to form OLi3Fe2Te octahedra that share corners with six equivalent OLi3Fe2Te octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2TeO6 by Materials Project

Tm2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Tm–O bond distances ranging from 2.21–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TmO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–O bond distances ranging from 2.19–2.31 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 six equivalent TmO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TmO6 octahedra and edges with three equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Tm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3WO12 by Materials Project

WTe3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–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 WO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Te–O bond distances ranging from 1.93–1.96 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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.95 Å) and four longer (1.96 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 Te6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ 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 bent 150 degrees geometry to one W6+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗