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DOE OSTI2020

Materials Data on Mn3TeO6 by Materials Project

Mn3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with four equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Mn–O bond distances ranging from 2.14–2.42 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 MnO6 pentagonal pyramids and edges with six equivalent MnO6 pentagonal pyramids. 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 MnO6 pentagonal pyramids and edges with six equivalent MnO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMn3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Mg3TeO6 by Materials Project

Mg3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent MgO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with four equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Mg–O bond distances ranging from 2.05–2.30 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 MgO6 pentagonal pyramids and edges with six equivalent MgO6 pentagonal pyramids. 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 MgO6 pentagonal pyramids and edges with six equivalent MgO6 pentagonal pyramids. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mg2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OMg3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on BaLiLaTeO6 by Materials Project

BaLaLiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.10 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.86 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All La–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 LiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Ba2+, two equivalent La3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaLiPrTeO6 by Materials Project

LiBaPrTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.09 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.85 Å. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pr–O bond lengths are 2.85 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Ba2+, two equivalent Pr3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrTeO4 by Materials Project

SrTeO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sr–O bond distances ranging from 2.53–2.59 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Te6+ atoms.

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Materials Data on AlTeO4 by Materials Project

AlTeO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent AlO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Te–O bond distances ranging from 2.03–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Al and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Te atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaTeO4 by Materials Project

BaTeO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ba–O bond distances ranging from 2.69–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Te–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiCuTeO4 by Materials Project

LiCuTeO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are two shorter (1.99 Å) and two longer (2.07 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2CuTe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cu1+, and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li5Cu3(TeO5)2 by Materials Project

Li5Cu3(TeO5)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Li–O bond distances ranging from 2.12–2.55 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 2.00–2.63 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.61 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.53 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent LiO6 pentagonal pyramids, an edgeedge with one TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.90–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Cu+1.67+, and one Te5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cu+1.67+, and one Te5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Cu+1.67+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu+1.67+, and one Te5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuTe(PO4)2 by Materials Project

CuTe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TeO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 pentagonal pyramid and an edgeedge with one TeO6 pentagonal pyramid. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Li4Cu3TeO8 by Materials Project

Li4Cu3TeO8 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 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 10–13°. There are four shorter (2.08 Å) and two longer (2.31 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 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 10–13°. There are two shorter (1.99 Å) and four longer (2.21 Å) Cu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu2+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi3Cu2Te octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cu2+, and one Te6+ atom to form OLi3Cu2Te octahedra that share corners with six equivalent OLi3Cu2Te octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Cu(TeO3)4 by Materials Project

Cu(TeO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Te–O bond distances ranging from 1.95–2.05 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Te–O bond distances ranging from 1.94–2.06 Å. In the third Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Te–O bond distances ranging from 1.96–2.03 Å. In the fourth Te+5.50+ site, Te+5.50+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Te–O bond distances ranging from 1.94–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te+5.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te+5.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and two Te+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu2+ and two Te+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Fe2Te(PO4)6 by Materials Project

V3Fe2Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.02 Å) V–O bond length. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) V–O bond lengths. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) V–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one TeO6 octahedra. There are three shorter (2.14 Å) and three longer (2.26 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.26 Å) Fe–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one TeO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one TeO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. Te2- is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.09 Å) and three longer (2.23 Å) Te–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.50+, one P5+, and one Te2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.

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Materials Data on Li6TeO6 by Materials Project

Li6(TeO6) crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight equivalent LiO5 square pyramids, edges with two equivalent TeO6 octahedra, and edges with six equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO5 square pyramids and edges with twelve equivalent LiO5 square pyramids. All Te–O bond lengths are 1.96 Å. O2- is bonded to five equivalent Li1+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 0–19°.

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DOE OSTI2020

Materials Data on Ni5Te(PO4)6 by Materials Project

Ni5Te(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one TeO6 octahedra. There are three shorter (2.08 Å) and three longer (2.25 Å) Ni–O bond lengths. In the second Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.09 Å) Ni–O bond lengths. In the third Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Ni–O bond lengths. In the fourth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.08 Å) Ni–O bond lengths. In the fifth Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.80+, one P5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBaBiTeO6 by Materials Project

KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbTeO6 by Materials Project

CsSbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cs–O bond distances ranging from 3.11–3.17 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.94 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ge(TeO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗