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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 Li6Te2O9 by Materials Project

Li6Te2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Li–O bond distances ranging from 1.88–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TeO6 octahedra, corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent TeO6 octahedra, edges with two LiO5 square pyramids, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with three TeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.91 Å. In the eleventh 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 1.90–2.21 Å. In the twelfth 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 1.87–2.14 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.86–2.19 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, edges with two LiO5 square pyramids, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Te–O bond distances ranging from 1.88–2.49 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one TeO6 octahedra, edges with two LiO5 square pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. In the fourth Te6+ site, Te6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the second O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te trigonal bipyramids that share a cornercorner with one OLi3Te tetrahedra, edges with three equivalent OLi4Te square pyramids, and an edgeedge with one OLi4Te trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share a cornercorner with one OLi3Te tetrahedra, an edgeedge with one OLi4Te square pyramid, and edges with three equivalent OLi4Te trigonal bipyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form OLi3Te tetrahedra that share corners with three OLi4Te square pyramids, a cornercorner with one OLi4Te trigonal bipyramid, and corners with two equivalent OLi2Te2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and two Te6+ atoms to form distorted OLi3Te2 square pyramids that share corners with three OLi3Te2 square pyramids, a cornercorner with one OLi3Te tetrahedra, edges with two OLi3Te2 square pyramids, and edges with two OLi3Te trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te trigonal pyramids that share corners with two OLi4Te square pyramids, a cornercorner with one OLi2Te2 trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with two OLi4Te square pyramids, corners with two equivalent OLi3Te tetrahedra, a cornercorner with one OLi3Te trigonal pyramid, and edges with two OLi3Te2 square pyramids. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom. In the seventeenth O2- site, O2- is bonded to four Li1+ and one Te6+ atom to form distorted OLi4Te square pyramids that share corners with two equivalent OLi3Te2 square pyramids, corners with two OLi3Te trigonal pyramids, and edges with five OLi4Te square pyramids. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3TeO8 by Materials Project

Li2V3TeO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.46 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.28 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.30 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.27 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.47 Å. In the tenth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.40 Å. In the eleventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. In the twelfth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.63 Å. In the second Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.61 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. In the fourth Te1- site, Te1- is bonded to four O2- atoms to form distorted TeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the sixth O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eleventh O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCr5Te8 by Materials Project

CsCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.83 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.73 Å) and four longer (2.75 Å) Cr–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Cs1+ and four Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SbTe3 by Materials Project

Na3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.29 Å) and three longer (3.50 Å) Na–Te bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are three shorter (3.24 Å) and three longer (3.45 Å) Na–Te bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.25 Å) and three longer (3.40 Å) Na–Te bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.84 Å. Te2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing TeNa6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg5Te3 by Materials Project

CsAg5Te3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.96 Å) and four longer (3.98 Å) Cs–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and four Te2- atoms to form distorted face-sharing AgAg4Te4 tetrahedra. All Ag–Ag bond lengths are 3.20 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Te2- atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and two longer (2.94 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCr5Te8 by Materials Project

RbCr5Te8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.84–4.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.73 Å) and four longer (2.75 Å) Cr–Te bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.71–2.87 Å. In the third Cr3+ site, Cr3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.70–2.84 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Rb1+ and four Cr3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Te by Materials Project

(GeGeGe)Te is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeTe sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In each GeTe sheet, Ge is bonded in a square co-planar geometry to four equivalent Te atoms. All Ge–Te bond lengths are 2.92 Å. Te is bonded in a square co-planar geometry to four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6Mo3WS2 by Materials Project

WTe2(MoTe2)2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3MoWSe by Materials Project

WTe2(MoTe2)2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. All Te–Mo bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. All Te–Mo bond lengths are 2.73 Å. In the WSe2 sheet, W2+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent W2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3MoWSe by Materials Project

WTe2(MoTe2)2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. All Te–Mo bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. All Te–Mo bond lengths are 2.73 Å. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6Mo3WSe2 by Materials Project

WTe2(MoTe2)2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.73 Å. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.73 Å) and three longer (2.74 Å) W–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6Mo3WSe2 by Materials Project

WTe2(MoTe2)2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Mo+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. There are three shorter (2.72 Å) and three longer (2.73 Å) Mo–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.73 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.73 Å. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3CdTe4 by Materials Project

Mn3CdTe4 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form corner-sharing MnTe4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.79 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.78 Å) Mn–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six MnTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Cd–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing TeMn3Cd tetrahedra. In the second Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the third Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4Te5Pb by Materials Project

PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.28 Å) Pb–Te bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six SnTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one PbTe6 octahedra, corners with five SnTe6 octahedra, and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Pb2+ and five Sn2+ atoms to form a mixture of corner and edge-sharing TeSn5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Sn2+ atoms to form TeSn2Pb4 octahedra that share corners with six TeSn2Pb4 octahedra and edges with twelve TeSn5Pb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. The Te–Sn bond length is 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Zr(AgTe2)2 by Materials Project

Cs2Zr(AgTe2)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.98–4.10 Å. Zr4+ is bonded to four equivalent Te2- atoms to form ZrTe4 tetrahedra that share edges with four AgTe4 tetrahedra. All Zr–Te bond lengths are 2.77 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.87 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and edges with two equivalent ZrTe4 tetrahedra. All Ag–Te bond lengths are 2.86 Å. Te2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Zr4+, and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2UTe3 by Materials Project

Rb2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Te2- atoms to form RbTe6 octahedra that share corners with six RbTe6 octahedra, edges with six RbTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (3.56 Å) and four longer (3.58 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Rb–Te bond distances ranging from 3.57–3.93 Å. In the third Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (3.52 Å) and four longer (3.90 Å) Rb–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six RbTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (3.11 Å) and four longer (3.12 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In5SnSb3Te by Materials Project

SnIn5Sb3Te crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one In5Sb3Te framework. In the In5Sb3Te framework, there are five inequivalent In+1.80+ sites. In the first In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) In–Sb bond lengths. In the second In+1.80+ site, In+1.80+ is bonded in a tetrahedral geometry to three Sb3- and one Te2- atom. All In–Sb bond lengths are 2.87 Å. The In–Te bond length is 2.97 Å. In the third In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fourth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Sb bond lengths. The In–Te bond length is 2.98 Å. In the fifth In+1.80+ site, In+1.80+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. There are one shorter (2.87 Å) and one longer (2.88 Å) In–Sb bond lengths. The In–Te bond length is 3.00 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four In+1.80+ atoms to form SbIn4 tetrahedra that share corners with three equivalent TeIn4 tetrahedra and corners with six SbIn4 tetrahedra. Te2- is bonded to four In+1.80+ atoms to form TeIn4 tetrahedra that share corners with nine SbIn4 tetrahedra.

36 MATERIALS SCIENCE↗