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DOE OSTI2020

Materials Data on Li4Nb3Fe3(TeO8)2 by Materials Project

Li4Nb3Fe3(TeO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 1.95–2.15 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 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four NbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.90–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 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, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Nb–O bond distances ranging from 1.89–2.28 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.10–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. There are two inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Te–O bond distances ranging from 1.97–2.63 Å. In the second Te2+ site, Te2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe3+, and one Te2+ atom to form corner-sharing OLiFe2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe3+ atoms to form corner-sharing OLiNbFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Te2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Te2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Te2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe3+, and one Te2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2TeO6 by Materials Project

LiMn2TeO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the second 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 1.88–2.14 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Mn–O bond distances ranging from 2.10–2.42 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.33 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.30 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one Te6+ atom to form distorted corner-sharing OLiMn2Te trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.50+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.50+, and one Te6+ atom to form distorted corner-sharing OLiMn2Te trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+2.50+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te2O7 by Materials Project

Ag2Te2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent AgO8 hexagonal bipyramids, corners with two equivalent TeO6 octahedra, edges with four equivalent AgO8 hexagonal bipyramids, and edges with six TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–O bond distances ranging from 2.33–2.87 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share edges with six AgO8 hexagonal bipyramids and edges with six TeO6 octahedra. There are four shorter (2.53 Å) and four longer (2.84 Å) Ag–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 AgO8 hexagonal bipyramids, corners with four equivalent TeO6 octahedra, and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.91 Å) and four longer (2.03 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with six AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is four shorter (1.96 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 two Ag1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2NiTeO6 by Materials Project

Ba2NiTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.06 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ni4+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te2O7 by Materials Project

Na2Te2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent TeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, and edges with six TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.30–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six NaO8 hexagonal bipyramids and edges with six TeO6 octahedra. There are four shorter (2.53 Å) and four longer (2.76 Å) Na–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 NaO8 hexagonal bipyramids, corners with four equivalent TeO6 octahedra, and edges with six NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.85 Å) and four longer (2.04 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with six NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. There is four shorter (1.94 Å) and two longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Nd6Sb(TeO8)3 by Materials Project

Li6Nd6Sb(TeO8)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is three shorter (1.95 Å) and one longer (1.96 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.60 Å. In the third Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.59 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. 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 six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the seventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the eleventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(TeO3)2 by Materials Project

K(TeO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.02 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Ni3(TeO8)2 by Materials Project

Li4Ti3Ni3(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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.83–2.05 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.12 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni+2.67+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two equivalent Ti4+, and one Ni+2.67+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Ni+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Te(PO4)12 by Materials Project

Fe7Te(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–35°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one P and one Te atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti(TeO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te2(PbO4)3 by Materials Project

Fe2Te2(PbO4)3 is Skutterudite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two TeO6 octahedra and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.19 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. 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 3-coordinate geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded to one Fe3+, two equivalent Pb2+, and one Te6+ atom to form distorted corner-sharing OFeTePb2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Te(PO4)12 by Materials Project

Li8Fe7Te(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the seventh Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–43°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one P and one Te atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one P, and one Te atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the forty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe2TeO9 by Materials Project

Ba3Fe2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.93–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TeO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TeO6 octahedra, and faces with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.93–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Fe3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Fe3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co9Te5(PbO5)6 by Materials Project

Co9Te5(PbO5)6 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Co+3.11+ sites. In the first Co+3.11+ site, Co+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.29 Å) Co–O bond lengths. In the second Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.11+ site, Co+3.11+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent TeO6 octahedra. All Co–O bond lengths are 2.13 Å. In the fourth Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.95 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with five CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+3.11+, two Pb2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2TeO6 by Materials Project

Tl2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tl–O bond distances ranging from 2.22–2.34 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent TlO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Tl–O bond distances ranging from 2.25–2.36 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 TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is three shorter (1.96 Å) and three longer (1.97 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 TlO6 octahedra and edges with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. 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 Tl3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cu–O bond distances ranging from 1.99–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗