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DOE OSTI2020

Materials Data on Ba3Te2O9 by Materials Project

Ba3Te2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.82 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent TeO6 octahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Ba–O bond lengths. Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one TeO6 octahedra. There is three shorter (1.89 Å) and three longer (2.08 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Y–O bond distances ranging from 2.28–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.63 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent YO7 hexagonal pyramids and edges with two equivalent YO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2TeO6 by Materials Project

Gd2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.65 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Gd–O bond distances ranging from 2.31–2.55 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent GdO7 hexagonal pyramids and edges with two equivalent GdO7 hexagonal pyramids. 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 distorted trigonal planar geometry to two equivalent Gd3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Gd3+ and one Te6+ atom to form distorted corner-sharing OGd3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2MnTeO6 by Materials Project

Ba2MnTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.95 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.20 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(PbO3)2 by Materials Project

Pb2MgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.86 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.94 Å. O2- is bonded in a linear geometry to one Mg2+, four equivalent Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2TeO6 by Materials Project

Ga2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one GaO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ga–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.95 Å) and two longer (1.97 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2(TeO3)3 by Materials Project

Cd2Te3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.32–2.54 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra and an edgeedge with one CdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.59 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent CdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.63 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the eighth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2TeO6 by Materials Project

Nd2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nd–O bond distances ranging from 2.38–2.58 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent NdO7 hexagonal pyramids and edges with two equivalent NdO7 hexagonal pyramids. 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 distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Te6+ atom to form distorted corner-sharing ONd3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(TeO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Zn6Si4TeO20 by Materials Project

Ba3Zn6Si4TeO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.83 Å) and four longer (2.84 Å) Ba–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four equivalent ZnO6 octahedra. 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 two Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+, two equivalent Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaTeO6 by Materials Project

Ba2CaTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.30 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu2TeO6 by Materials Project

Na2Cu2TeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.65 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NaO6 octahedra and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is four shorter (1.95 Å) and two longer (2.03 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing ONa2Cu2Te trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing ONa2Cu2Te square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Nb2TeO10 by Materials Project

Ba2Nb2TeO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent NbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.32 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.92 Å) and four longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3TeIO4 by Materials Project

Ag3TeO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.91 Å) and one longer (2.92 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.36–2.49 Å. The Ag–I bond length is 3.16 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.90 Å. The Ag–I bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.32–2.91 Å. The Ag–I bond length is 2.83 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.04 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.50 Å. The Ag–I bond length is 3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.15 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.30 Å) and one longer (2.49 Å) Ag–O bond lengths. There are one shorter (2.82 Å) and one longer (2.90 Å) Ag–I bond lengths. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.56 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent LuO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LuO7 hexagonal pyramids and edges with two equivalent LuO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent 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 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Lu3+ and one Te6+ atom to form distorted corner-sharing OLu3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb3TeO12 by Materials Project

Li3Nb3TeO12 crystallizes in the triclinic P1 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 2.05–2.30 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 2.06–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TeO6 by Materials Project

Er2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ErO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one ErO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Er–O bond distances ranging from 2.23–2.28 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent ErO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2TeO6 by Materials Project

Sm2TeO6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with four equivalent SmO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one SmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (2.31 Å) and four longer (2.37 Å) Sm–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent SmO6 octahedra and edges with two equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗