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DOE OSTI2020

Materials Data on Ti3Cu3(TeO8)2 by Materials Project

Ti3Cu3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 1.94–2.13 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 TiO6 octahedra, corners with four equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti4+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti4+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cu+2.67+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cu+2.67+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Cr3TeO12 by Materials Project

Li8Cr3TeO12 is beta Sn-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are four shorter (2.09 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TeO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TeO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one TeO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Cr–O bond distances ranging from 1.95–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent TeO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Cr–O bond distances ranging from 1.98–2.10 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OLi4CrTe pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr4+, and one Te4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sn3(TeO8)2 by Materials Project

Mn3Sn3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.96–2.28 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–O bond distances ranging from 2.02–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 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 SnO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.95–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Te–O bond distances ranging from 1.95–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sn4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn4+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+, one Sn4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni9Te5(PbO5)6 by Materials Project

Pb6Ni9(TeO6)5 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with three equivalent TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are three shorter (2.03 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, edges with two equivalent NiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with three equivalent NiO6 octahedra and edges with three equivalent TeO6 octahedra. All Ni–O bond lengths are 2.11 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 two shorter (2.46 Å) and four longer (2.73 Å) Pb–O bond lengths. 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 (2.46 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 NiO6 octahedra and a faceface with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.93 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 corners with two equivalent NiO6 pentagonal pyramids and edges with five NiO6 octahedra. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni+3.11+, two Pb2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3TeO6 by Materials Project

Co3TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.60 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two CoO6 octahedra, corners with three equivalent TeO6 octahedra, a cornercorner with one CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one TeO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–77°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Co–O bond distances ranging from 2.00–2.40 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, corners with four TeO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 1.95–2.00 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 CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.94 Å) and four longer (1.98 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCo3Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.67+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCo3Te tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.67+ and one Te4+ atom. In the ninth O2- site, O2- is bonded to three Co+2.67+ and one Te4+ atom to form distorted corner-sharing OCo3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr2Te3O16 by Materials Project

Cr2Mn3Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra 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 50–56°. There are a spread of Cr–O bond distances ranging from 1.93–2.51 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 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 CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+4.50+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn+3.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Cr+4.50+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+3.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe(TeO4)3 by Materials Project

Li4Fe(TeO4)3 is Ilmenite-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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TeO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 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 LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 2.00–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TeO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form a mixture of distorted edge and corner-sharing OLi2Te2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2FeTe tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Co3TeO8 by Materials Project

Li2Co3TeO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two 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 and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three CoO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.88–2.02 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 corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.85–2.19 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 two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.18 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 two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.95–2.20 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. There are eight inequivalent O2- sites. In the first 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 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 distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.33+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Co+3.33+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CoTeO6 by Materials Project

Li4CoTeO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to four Li1+, one Co4+, and one Te4+ atom to form a mixture of edge and corner-sharing OLi4CoTe octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Li2(TeO5)3 by Materials Project

Li2Ba5(TeO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. 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 twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.00 Å. In the second 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 LiO6 octahedra, and faces with five TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.03 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 six TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (2.01 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 TeO6 octahedra, corners with five equivalent LiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Te–O bond distances ranging from 1.91–2.35 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, corners with four equivalent LiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (1.92 Å) and two longer (2.13 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te4O11 by Materials Project

Ag2Te4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.17 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share a cornercorner with one TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with two equivalent AgO8 hexagonal bipyramids, edges with two TeO6 octahedra, and edges with five TeO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.56–2.81 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te5+ site, Te5+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two TeO6 octahedra, a cornercorner with one TeO5 square pyramid, edges with three equivalent AgO8 hexagonal bipyramids, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.92–2.31 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with three equivalent TeO6 octahedra, corners with three TeO5 square pyramids, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the fourth Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with four TeO6 octahedra, a cornercorner with one TeO5 square pyramid, and edges with two equivalent AgO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Te5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Te5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.98–2.43 Å. In the seventh Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TeO6 by Materials Project

Li8TeO6 crystallizes in the triclinic P-1 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 two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. 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 six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent TeO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.57 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.22 Å) and four longer (2.23 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Fe3(TeO8)2 by Materials Project

Li4Ti3Fe3(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 three equivalent TeO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.99–2.11 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 1.89–2.01 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 1.90–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the third Fe+2.67+ site, Fe+2.67+ 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 TiO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.20 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 1.96–2.61 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Te–O bond distances ranging from 2.00–2.47 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 Ti4+, one Fe+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe+2.67+ atom to form distorted edge-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Fe+2.67+ atoms to form corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Te4+ atom to form distorted OLiTi2Te tetrahedra that share corners with two OLiTiFe2 tetrahedra and an edgeedge with one OLiTi2Fe tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.67+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+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+, one Ti4+, one Fe+2.67+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.67+, and one Te4+ atom to form distorted corner-sharing OLiFe2Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Fe+2.67+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Ni3(TeO8)2 by Materials Project

Li4V3Ni3(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 three equivalent TeO6 octahedra, corners with four VO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Li–O bond distances ranging from 1.95–2.08 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 1.89–2.00 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 VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. 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 four NiO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 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 VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of V–O bond distances ranging from 1.75–2.22 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.77–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.78–2.23 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. In the second Ni2+ site, Ni2+ 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 VO6 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 2.03–2.15 Å. In the third Ni2+ site, Ni2+ 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 VO6 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 2.03–2.15 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 1.96–2.61 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 VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Te–O bond distances ranging from 1.95–2.48 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Ni2+ atom to form distorted edge-sharing OLiV2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Te4+ atom to form distorted OLiV2Te tetrahedra that share corners with two OLiVNi2 tetrahedra and an edgeedge with one OLiV2Ni tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ni2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ni2+, and one Te4+ atom to form corner-sharing OLiNi2Te tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe3(TeO8)2 by Materials Project

Li4V3Fe3(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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–O bond distances ranging from 2.01–2.12 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 VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Li–O bond distances ranging from 1.89–2.06 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 1.86–2.01 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 VO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with 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 V–O bond distances ranging from 1.79–2.23 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 1.79–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of V–O bond distances ranging from 1.89–2.10 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 VO6 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 1.97–2.17 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 VO6 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 2.07–2.22 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 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 VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Te–O bond distances ranging from 1.98–2.48 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 1.95–2.63 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 V5+, 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 distorted corner-sharing OLiFe2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Fe3+ atoms to form corner-sharing OLiVFe2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe3+ atom to form distorted corner-sharing OLiV2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, 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 V5+, 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 V5+, 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 V5+, and one Te2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Fe3+, and one Te2+ atom to form distorted corner-sharing OLiVFeTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Te2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe3+, and one Te2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V(TeO4)3 by Materials Project

Li4V(TeO4)3 is Ilmenite-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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.08–2.28 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 2.02–2.40 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.41 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 four equivalent TeO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Te–O bond distances ranging from 1.90–2.11 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.51 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Te+5.33+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with four OLi2Te2 trigonal pyramids and an edgeedge with one OLi2VTe trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one V4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2VTe trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Co3(TeO8)2 by Materials Project

Li4V3Co3(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 CoO6 octahedra and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Li–O bond distances ranging from 2.01–2.16 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 CoO6 octahedra, corners with two VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.93–2.04 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 1.90–2.01 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 VO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.78–2.24 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 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 VO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of V–O bond distances ranging from 1.76–2.25 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 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 VO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.77–2.13 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Te–O bond distances ranging from 1.95–2.51 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 1.96–2.64 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 V+4.67+, one Co2+, and one Te4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Co2+, and one Te4+ atom to form corner-sharing OLiCo2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Co2+ atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Co2+ atom to form distorted edge-sharing OLiV2Co tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Te4+ atom to form distorted OLiV2Te tetrahedra that share corners with two OLiCo2Te tetrahedra and an edgeedge with one OLiV2Co tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗