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DOE OSTI2020

Materials Data on Li4Mn3Ni3(TeO8)2 by Materials Project

Li4Mn3Ni3(TeO8)2 is Spinel-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 MnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Li–O bond distances ranging from 1.86–2.05 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 NiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. 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, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, 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 Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 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 MnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn4+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with three equivalent OLiMn2Ni tetrahedra and edges with two equivalent OLiMnNiTe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Ni+2.67+ atom to form corner-sharing OLiMn2Ni tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom to form distorted OLiMnNiTe trigonal pyramids that share corners with two equivalent OLiMn2Ni tetrahedra, a cornercorner with one OLiMnNiTe trigonal pyramid, and edges with two OLiMn2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Ni+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn4+, one Ni+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.67+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(TeO8)2 by Materials Project

Li4Cr3Co3(TeO8)2 is Spinel-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 CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. 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 1.78–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.83–2.00 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 CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.10 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ 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, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second 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, an edgeedge with one TeO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent 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 1.95–2.21 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, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Te–O bond distances ranging from 1.93–2.03 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 Cr+4.67+, one Co2+, and one Te4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Te4+ atom to form distorted OLiCr2Te tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra and edges with three OLiCr2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Co2+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two equivalent Co2+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom to form distorted OLiCrCoTe tetrahedra that share corners with four OLiCr2Te tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two equivalent Co2+ atoms to form distorted corner-sharing OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Co2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Co2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr(TeO4)3 by Materials Project

Li4Cr(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Li–O bond distances ranging from 2.05–2.31 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 1.92–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.06 Å) and four longer (2.25 Å) Li–O bond lengths. 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 1.92–2.55 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.00 Å) and four longer (2.05 Å) Cr–O bond lengths. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. In the second Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 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 1.96–2.28 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 six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. In the second 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. There are twenty-four 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 bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Li1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCo2TeO6 by Materials Project

MnCo2TeO6 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, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Mn–O bond distances ranging from 2.11–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with three CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Mn–O bond distances ranging from 2.12–2.36 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four MnO6 pentagonal pyramids, edges with two TeO6 octahedra, and edges with three CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Co–O bond distances ranging from 2.09–2.34 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.36 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with three MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.34 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, edges with two TeO6 octahedra, edges with two MnO6 pentagonal pyramids, and edges with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Co–O bond distances ranging from 2.06–2.36 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 MnO6 pentagonal pyramids, corners with three CoO6 pentagonal pyramids, edges with two MnO6 pentagonal pyramids, and edges with three CoO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two MnO6 pentagonal pyramids, corners with three CoO6 pentagonal pyramids, edges with two MnO6 pentagonal pyramids, and edges with three CoO6 pentagonal pyramids. There is two shorter (1.95 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 Co3+, and one Te4+ atom to form distorted OMn2CoTe tetrahedra that share corners with five OMnCo2Te tetrahedra, corners with four OMn2CoTe trigonal pyramids, edges with three OMnCo2Te tetrahedra, and an edgeedge with one OMnCo2Te trigonal pyramid. In the second O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMnCo2Te tetrahedra, a cornercorner with one OMn2CoTe trigonal pyramid, edges with three OMn2CoTe tetrahedra, and an edgeedge with one OMnCo2Te trigonal pyramid. In the third O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMnCo2Te tetrahedra, corners with four OMn2CoTe trigonal pyramids, and edges with three OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with four OMnCo2Te trigonal pyramids, edges with three OMn2CoTe tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the fifth O2- site, O2- is bonded to three Co3+ and one Te4+ atom to form distorted OCo3Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with three OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the sixth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five OMn2CoTe tetrahedra, corners with five OMn2CoTe trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the seventh O2- site, O2- is bonded to two Mn2+, one Co3+, and one Te4+ atom to form distorted OMn2CoTe trigonal pyramids that share corners with seven OMn2CoTe tetrahedra, a cornercorner with one OMnCo2Te trigonal pyramid, an edgeedge with one OMnCo2Te tetrahedra, and edges with two OMnCo2Te trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Co3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Co3+, and one Te4+ atom. In the tenth O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with three OMn2CoTe trigonal pyramids, an edgeedge with one OMn2CoTe tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Mn2+, two Co3+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMn2CoTe tetrahedra, corners with two equivalent OMnCo2Te trigonal pyramids, an edgeedge with one OMnCo2Te tetrahedra, and an edgeedge with one OMn2CoTe trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Ni2Te3O16 by Materials Project

Co3Ni2Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 2.01–2.14 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.85–2.18 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ni–O bond distances ranging from 2.08–2.18 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. There are three 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 NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. 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 corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Te–O bond distances ranging from 1.97–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni4+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Co4+ and one Ni4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one Ni4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co4+ and one Ni4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Ni4+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti(TeO4)3 by Materials Project

Li2Ti(TeO4)3 crystallizes in the monoclinic P2 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 distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 1.92–2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 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 TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with eight TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are two shorter (1.95 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.24 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.00–2.22 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, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 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, corners with four equivalent LiO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 2.03–2.46 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Sb, and one Te atom to form distorted corner-sharing OLi2SbTe trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn(TeO4)3 by Materials Project

Li4Mn(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 1.99–2.31 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 2.03–2.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Mn–O bond length. 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, corners with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.30 Å) Te–O bond lengths. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.95–1.98 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, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OLi2MnTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 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, corners with two equivalent NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. 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 LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Nb5+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 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, corners with two equivalent SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.02 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 edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Te–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTeP2O9 by Materials Project

NiP2TeO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.14 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. The O–P bond length is 1.50 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–P bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. The O–Te bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.63 Å. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.97 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. The O–Te bond length is 2.00 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.94 Å. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.68 Å. In the twenty-eighth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. The O–Te bond length is 1.99 Å. In the thirtieth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. In the thirty-first O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe2Ni3Te(PO4)6 by Materials Project

Li4Fe2Ni3Te(PO4)6 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 2.05–2.65 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Li–O bond distances ranging from 2.08–2.37 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Li–O bond distances ranging from 2.08–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with two LiO5 square pyramids, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one TeO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Li–O bond distances ranging from 2.06–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO5 square pyramids, corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one TeO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, edges with three LiO5 square pyramids, and faces with two NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.28 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and faces with three LiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with three NiO6 octahedra, a cornercorner with one TeO6 pentagonal pyramid, and corners with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 pentagonal pyramids that share corners with six PO4 tetrahedra, edges with three LiO5 square pyramids, and a faceface with one FeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.13–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, one Fe2+, one Ni2+, and one P5+ atom to form distorted corner-sharing OLiFeNiP trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one P5+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Fe2+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Fe2+, one P5+, and one Te4+ atom to form distorted OLiFeTeP trigonal pyramids that share a cornercorner with one OLiFeNiP trigonal pyramid and edges with two OLiFeTeP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Te8O23 by Materials Project

K4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.34 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.38 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.85–2.24 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Te–O bond distances ranging from 1.99–2.61 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Te–O bond distances ranging from 1.94–2.21 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te8O23 by Materials Project

Rb4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.42 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.36 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Te–O bond distances ranging from 1.85–2.25 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Te–O bond distances ranging from 1.94–2.22 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.99–2.62 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ti5(TeO8)3 by Materials Project

La4Ti5(TeO8)3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of La–O bond distances ranging from 2.44–2.53 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of La–O bond distances ranging from 2.43–2.53 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 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 six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Te–O bond distances ranging from 2.04–2.26 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 six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAgTe5O14 by Materials Project

NaAgTe5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four TeO5 square pyramids and edges with six TeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.80 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.91 Å. There are six inequivalent Te+5.20+ sites. In the first Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Te–O bond distances ranging from 1.92–2.45 Å. In the third Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the fourth Te+5.20+ site, Te+5.20+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with three TeO6 octahedra, and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Te–O bond distances ranging from 1.89–2.33 Å. In the fifth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the sixth Te+5.20+ site, Te+5.20+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra, corners with two equivalent TeO5 square pyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+5.20+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Te+5.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Te+5.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te+5.20+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te+5.20+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te+5.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Te+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Te+5.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Te+5.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cu3Te3O16 by Materials Project

Ti2Cu3Te3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent CuO6 octahedra, corners with two TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TiO5 square pyramids and edges with four TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 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 edges with four CuO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TiO5 square pyramid, edges with two equivalent CuO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TiO5 square pyramid, edges with two equivalent CuO6 octahedra, and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Te6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗