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DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Co3(TeO8)2 by Materials Project

V3Co3(TeO8)2 crystallizes in the triclinic P1 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 an edgeedge with one TeO6 octahedra and edges with four CoO6 octahedra. There are a spread of V–O bond distances ranging from 1.79–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.69–2.22 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.44 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.97–2.22 Å. 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 two equivalent VO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.90–2.05 Å. In the second 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 1.89–2.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one V5+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V5+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+, one Co3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co3+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co3+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2TeO6 by Materials Project

Sm2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent SmO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sm–O bond distances ranging from 2.31–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent SmO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Sm–O bond distances ranging from 2.28–2.42 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 SmO6 octahedra and edges with three equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SmO6 octahedra and edges with three equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TeO6 by Materials Project

Yb2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent YbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Yb–O bond distances ranging from 2.24–2.43 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent YbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are four shorter (2.34 Å) and two longer (2.38 Å) Yb–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 six equivalent YbO6 octahedra and edges with three equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There is three shorter (1.93 Å) and three longer (1.94 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 YbO6 octahedra and edges with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Te–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Te2Pb6WO18 by Materials Project

Mg3WPb6Te2O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.86 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TeO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3Ni3(TeO8)2 by Materials Project

Li4Nb3Ni3(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 NbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.99–2.05 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 1.90–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.91–2.28 Å. There are two inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to six O2- atoms to form NiO6 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 equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.17 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 1.97–2.64 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Te–O bond distances ranging from 1.98–2.54 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 Nb5+, one Ni+1.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Ni+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Nb5+, and one Ni+1.67+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Ni+1.67+ atoms to form corner-sharing OLiNbNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Ni+1.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, 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+1.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+1.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Ni+1.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+1.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ni+1.67+, and one Te4+ atom to form corner-sharing OLiNi2Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti(TeO4)3 by Materials Project

Rb2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine TeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Rb–O bond distances ranging from 3.01–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. 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 TiO6 octahedra, corners with four TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There is two shorter (1.90 Å) and four longer (1.98 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 two equivalent TiO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd2TeO6 by Materials Project

MnCd2TeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Mn–O bond distances ranging from 2.16–2.42 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.52 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.55 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Cd–O bond distances ranging from 2.26–2.48 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.50 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 a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is five shorter (1.97 Å) and one longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one MnO6 pentagonal pyramid, a cornercorner with one CdO6 pentagonal pyramid, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with five OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the second O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, and edges with three OMn2CdTe tetrahedra. In the third O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMnCd2Te tetrahedra, corners with seven OMn2CdTe trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OCd3Te trigonal pyramid. In the fourth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMn2CdTe tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form distorted OCd3Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the sixth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five OMn2CdTe tetrahedra, corners with six OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMnCd2Te trigonal pyramid. In the seventh O2- site, O2- is bonded to two Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMnCd2Te trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with four OMn2CdTe trigonal pyramids, an edgeedge with one OCd3Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMn2CdTe tetrahedra, corners with five OMn2CdTe trigonal pyramids, an edgeedge with one OMnCd2Te tetrahedra, and edges with two OMnCd2Te trigonal pyramids. In the tenth O2- site, O2- is bonded to one Mn2+, two Cd2+, and one Te6+ atom to form distorted OMnCd2Te trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with three OMn2CdTe trigonal pyramids, an edgeedge with one OMn2CdTe tetrahedra, and edges with three OMnCd2Te trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Cd2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OCd3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCrTeO6 by Materials Project

YbCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six CrO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Yb–O bond distances ranging from 2.36–2.39 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six CrO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Yb–O bond distances ranging from 2.36–2.39 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. 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 YbO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is four shorter (1.94 Å) and two longer (1.99 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co3TeO8 by Materials Project

Li2Co3TeO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are four shorter (2.21 Å) and two longer (2.28 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Co–O bond distances ranging from 1.96–2.14 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2Co2Te square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Co+3.33+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with five equivalent OLi2Co2Te square pyramids and edges with four equivalent OLi2Co3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3TeO6 by Materials Project

Zn3TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.61 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four TeO6 octahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Zn–O bond distances ranging from 1.92–2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.10 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 ZnO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one ZnO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OZn3Te tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OZn3Te tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.47 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.69 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.80 Å) Hg–O bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 pentagonal pyramids that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hg–O bond distances ranging from 2.32–2.51 Å. There are three inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.95 Å) and four longer (1.98 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent HgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Hg2+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3TeO6 by Materials Project

Ni3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 nine NiO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.03 Å) and three longer (2.21 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.06 Å) and three longer (2.16 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ni+2.67+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONi3Te trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(TeO3)2 by Materials Project

Cs(TeO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with twelve TeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are three shorter (3.22 Å) and three longer (3.24 Å) Cs–O bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. In the second Te site, Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–72°. All Te–O bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Cs and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeHO4 by Materials Project

LiHTeO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TeO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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 LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Ni3Te3O16 by Materials Project

V2Ni3Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.31 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.56 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four equivalent NiO6 octahedra. 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 distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+3.33+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+3.33+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Ni+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co3TeO8 by Materials Project

Li3Co3TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.16 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 2.10–2.17 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are two shorter (1.92 Å) and four longer (2.15 Å) Co–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi2Co2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four OLi2Co2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Co3+, and one Te4+ atom to form OLi2Co2Te square pyramids that share corners with nine OLi2Co2Te square pyramids, edges with four equivalent OLi3Co3 octahedra, and edges with four equivalent OLi2Co2Te square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe3TeO8 by Materials Project

Li3Fe3TeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are four shorter (2.16 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.20 Å) and two longer (2.37 Å) Li–O bond lengths. 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 six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.01 Å) and four longer (2.14 Å) Fe–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with six LiO6 octahedra and edges with six FeO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 octahedra and edges with twelve OLi2Fe2Te square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four OLi2Fe2Te square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Te4+ atom to form OLi2Fe2Te square pyramids that share corners with nine OLi2Fe2Te square pyramids, edges with four equivalent OLi3Fe3 octahedra, and edges with four equivalent OLi2Fe2Te square pyramids.

36 MATERIALS SCIENCE↗