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DOE OSTI2020

Materials Data on Li3Gd3(TeO6)2 by Materials Project

Li3Gd3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–O bond lengths are 1.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.51 Å) Gd–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Gd3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cd3(TeO6)2 by Materials Project

Mn3Cd3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.53 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.52 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.96 Å) and three longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Cd2+, and one Te6+ atom to form distorted OMnCd2Te tetrahedra that share corners with five equivalent OMn2CdTe tetrahedra, corners with two equivalent OMn2CdTe trigonal pyramids, edges with three OMnCd2Te tetrahedra, and an edgeedge with one OMn2CdTe trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe trigonal pyramids that share corners with seven OMnCd2Te tetrahedra, corners with four equivalent OMn2CdTe trigonal pyramids, and an edgeedge with one OMnCd2Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Cd2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Cd2+, and one Te6+ atom to form distorted OMn2CdTe tetrahedra that share corners with five equivalent OMnCd2Te tetrahedra, corners with five equivalent OMn2CdTe trigonal pyramids, and edges with three OMnCd2Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa3(TeO6)2 by Materials Project

RbTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ta–O bond distances ranging from 1.87–2.13 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTa3(TeO6)2 by Materials Project

KTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Zn4(TeO6)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VCr(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn4(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeSb(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsV3(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni5(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4NbFe(TeO6)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Te2O9 by Materials Project

Li8Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 1.99–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, corners with four LiO5 square pyramids, edges with two equivalent TeO6 octahedra, edges with three LiO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with seven LiO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with four TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three TeO6 octahedra, corners with six LiO5 square pyramids, edges with two LiO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with six LiO5 square pyramids, edges with three LiO6 octahedra, edges with three TeO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with two LiO6 octahedra, corners with seven LiO5 square pyramids, edges with two LiO6 octahedra, edges with three TeO6 octahedra, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO5 square pyramids, edges with three TeO6 octahedra, edges with four LiO6 octahedra, and edges with five LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO5 square pyramids, edges with two TeO6 octahedra, edges with four LiO6 octahedra, and edges with six LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.11–2.31 Å. In the sixteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two LiO6 octahedra, corners with two equivalent TeO6 octahedra, corners with five LiO5 square pyramids, edges with two LiO6 octahedra, edges with two TeO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 1.96–2.37 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 a cornercorner with one TeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with three LiO6 octahedra, and edges with eight LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with three TeO6 octahedra, corners with three LiO5 square pyramids, edges with two LiO6 octahedra, and edges with ten LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Te–O bond distances ranging from 1.94–2.48 Å. In the third Te5+ site, Te5+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with five LiO5 square pyramids, an edgeedge with one TeO6 octahedra, edges with two LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Te–O bond distances ranging from 1.95–2.55 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three TeO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, and edges with nine LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.96 Å) and four longer (1.97 Å) Te–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 6–23°. In the third O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–23°. In the fourth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fifth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the sixth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 8–19°. In the seventh O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the ninth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the tenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form distorted OLi4Te2 octahedra that share corners with five OLi4Te2 octahedra and edges with ten OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form a mixture of corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with five OLi5Te octahedra and edges with ten OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Te5+ atoms to form a mixture of distorted corner and edge-sharing OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with two OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi5Te octahedra and edges with eleven OLi4Te2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Te5+ atom to form OLi5Te octahedra that share corners with six OLi4Te2 octahedra and edges with nine OLi5Te octahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Co3(TeO8)2 by Materials Project

Li4Mn3Co3(TeO8)2 is Spinel-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 CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Li–O bond distances ranging from 1.87–2.10 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 MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are three 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 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 octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.91–2.17 Å. In the second Mn+3.67+ site, Mn+3.67+ 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, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the third Mn+3.67+ site, Mn+3.67+ 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, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.01–2.18 Å. In the second Co3+ site, Co3+ 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 two equivalent MnO6 octahedra, edges with two equivalent 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 1.89–2.20 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.00–2.20 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 four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.96–2.01 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.96–2.01 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 Mn+3.67+, one Co3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co3+ atoms to form distorted corner-sharing OLiMnCo2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co3+ atoms to form corner-sharing OLiMnCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form corner-sharing OLiMn2Co tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co3+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted corner-sharing OLiMn2Co tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Co3(TeO8)2 by Materials Project

Li4Fe3Co3(TeO8)2 is Spinel-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 CoO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Li–O bond distances ranging from 1.85–2.06 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 FeO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Li–O bond distances ranging from 1.86–2.13 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 FeO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and three longer (2.00 Å) Li–O bond length. 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 two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, 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 49°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 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 four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ 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, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.91–2.18 Å. In the second Co+3.67+ site, Co+3.67+ 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, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.94–2.18 Å. In the third Co+3.67+ site, Co+3.67+ 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 FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.99–2.17 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 four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.96–2.01 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Te–O bond distances ranging from 1.96–2.01 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 Fe3+, one Co+3.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co+3.67+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted corner-sharing OLiFeCo2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form corner-sharing OLiFeCo2 tetrahedra. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to one Li1+, two Fe3+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Co+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.67+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co3TePb3O14 by Materials Project

Pb3TeCo3V2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the fourth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. 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 equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the sixth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the seventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.96 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.05 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.12 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.19 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.06 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.11 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.15 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 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 six CoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3TeP2Pb3O14 by Materials Project

Pb3TeZn3P2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.01 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.00 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.16 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.01 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.03 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.08 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.91 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.03 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 three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. 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 six ZnO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗