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DOE OSTI2020

Materials Data on Li8Fe3Co7O20 by Materials Project

Li8Fe3Co7O20 crystallizes in the monoclinic Pm 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 distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. 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 CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is one shorter (1.89 Å) and five longer (1.90 Å) Co–O bond length. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the sixth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.90 Å) and two longer (1.91 Å) Co–O bond length. In the seventh Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3FeCo2 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.29+ atoms to form OLi2Co3 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2Co3 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2Co3 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–19°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi2FeCo2 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2FeCo2 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with four equivalent OLi3Fe2Co octahedra, a cornercorner with one OLi2Fe2Co square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with four equivalent OLi3FeCo2 octahedra, a cornercorner with one OLi2FeCo2 square pyramid, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi2Fe2Co square pyramids that share corners with five OLi3Fe2Co octahedra, corners with four OLiFeCo2 trigonal pyramids, edges with six OLi3FeCo2 octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with two OLi3Fe2Co octahedra, corners with four equivalent OLi2Fe2Co square pyramids, edges with six OLi3FeCo2 octahedra, edges with two equivalent OLi2Fe2Co square pyramids, and edges with four OLiFeCo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(FeO2)9 by Materials Project

Li4(FeO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–75°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the second Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.19–2.26 Å. In the third Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.16–2.27 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–72°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–72°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the sixth Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. In the seventh Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.20–2.28 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–73°. There are a spread of Li–O bond distances ranging from 2.15–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.00 Å. In the eighth Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.56 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with six FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.50 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Li and three Fe atoms. In the sixth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with four OLi2Fe3 trigonal bipyramids. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the fifteenth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with four OLi2Fe3 trigonal bipyramids. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Li and three Fe atoms. In the seventeenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Fe atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 trigonal bipyramids that share corners with four OLiFe3 tetrahedra, corners with two equivalent OLi2Fe3 trigonal bipyramids, and edges with three OLi2Fe3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with two equivalent OLiFe3 tetrahedra, and edges with three OLi2Fe3 trigonal bipyramids. In the twenty-fourth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra, corners with four OLi2Fe3 trigonal bipyramids, and edges with two equivalent OLi2Fe3 trigonal bipyramids. In the twenty-fifth O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the thirty-first O site, O is bonded in a distorted trigonal plan

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.48 Å. There are two shorter (2.15 Å) and two longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.30 Å. There are two shorter (2.14 Å) and two longer (2.33 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with four HfN4O2 octahedra and edges with three HfN5O octahedra. The corner-sharing octahedra tilt angles range from 9–72°. There are three shorter (2.11 Å) and two longer (2.29 Å) Hf–N bond lengths. The Hf–O bond length is 2.18 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. There are two shorter (2.13 Å) and two longer (2.28 Å) Hf–N bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN5O octahedra and edges with two equivalent HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. There are a spread of Hf–N bond distances ranging from 2.13–2.34 Å. Both Hf–O bond lengths are 2.16 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.42 Å. Both Hf–O bond lengths are 2.14 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.22–2.41 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.79 Å. There are two shorter (2.33 Å) and one longer (2.55 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN5O octahedra and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.11–2.31 Å. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.09–2.29 Å. The Hf–O bond length is 2.18 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.16–2.38 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.15–2.46 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with two equivalent OHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent OHf4 tetrahedra. In the third N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 tetrahedra, edges with two equivalent NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and edges with two equivalent OHf4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with five NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent OHf4 tetrahedra. In the seventh N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share a cornercorner with one OHf4 tetrahedra, corners with six NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with four NHf4 tetrahedra, a cornercorner with one OHf5 trigonal bipyramid, a cornercorner with one OHf4 trigonal pyramid, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to five Hf4+ atoms. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, and edges with two equivalent OHf4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with four NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Hf4+ atoms to form distorted OHf5 trigonal bipyramids that share corners with four OHf4 tetrahedra, corners with five NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with two OHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf5 square pyramid, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, and corners with two equivalent OHf4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.47–2.56 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.51–2.53 Å. In the second Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.48–2.58 Å. There are a spread of Cr–Co bond distances ranging from 2.48–2.56 Å. All Cr–Ni bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form FeCr4Fe2Co4Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Fe–Co bond lengths. Both Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form FeCr4Fe2Co2Ni4 cuboctahedra that share corners with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with two equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form CoCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form CoCr4Fe2Co2Ni4 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with four equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form NiCr4Fe2Co4Ni2 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form distorted NiCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4TaV7B24 by Materials Project

Er4TaV7B24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.70 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.69 Å. In the fourth Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.69 Å. Ta3+ is bonded to twelve B+1.25- atoms to form TaB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent TaB12 cuboctahedra. There are a spread of Ta–B bond distances ranging from 2.42–2.46 Å. There are seven inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the second V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the third V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the fourth V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.23–2.28 Å. In the fifth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form VB12 cuboctahedra that share edges with two equivalent TaB12 cuboctahedra, a faceface with one TaB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.44 Å. In the sixth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.43 Å. In the seventh V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.38–2.43 Å. There are twenty-four inequivalent B+1.25- sites. In the first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) B–B bond length. In the second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) B–B bond length. In the sixth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the seventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the eighth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the ninth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the tenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eleventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the twelfth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.80 Å. In the thirteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fourteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the sixteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the seventeenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eighteenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. In the nineteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.81 Å. In the twentieth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2PdRh2 by Materials Project

Mo2Rh2Pd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with six equivalent PdPd6Rh6 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, a faceface with one PdPd6Rh6 cuboctahedra, faces with seven MoMo6Rh6 cuboctahedra, and faces with twelve RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. There are three shorter (2.65 Å) and three longer (2.79 Å) Mo–Rh bond lengths. In the second Mo site, Mo is bonded to six equivalent Mo and six Rh atoms to form MoMo6Rh6 cuboctahedra that share corners with eighteen MoMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with twelve RhMo6Rh6 cuboctahedra, faces with eight MoMo6Rh6 cuboctahedra, and faces with twelve RhMo6Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.74 Å. In the third Mo site, Mo is bonded to nine Mo and three equivalent Rh atoms to form MoMo9Rh3 cuboctahedra that share corners with six equivalent PdMo3Pd6Rh3 cuboctahedra, corners with twelve MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, a faceface with one PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.89 Å) Mo–Mo bond lengths. All Mo–Rh bond lengths are 2.72 Å. In the fourth Mo site, Mo is bonded to nine Mo and three equivalent Pd atoms to form MoMo9Pd3 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, edges with twelve MoMo9Rh3 cuboctahedra, faces with two RhPd6Rh6 cuboctahedra, faces with six equivalent PdMo3Pd6Rh3 cuboctahedra, and faces with twelve MoMo9Rh3 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Pd bond lengths are 2.72 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdMo3Pd6Rh3 cuboctahedra, a faceface with one MoMo9Pd3 cuboctahedra, faces with seven RhPd6Rh6 cuboctahedra, and faces with twelve PdMo3Pd6Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent MoMo6Rh6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, faces with six equivalent MoMo6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with eight RhPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.82 Å. In the third Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with eighteen RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with eight RhMo3Pd3Rh6 cuboctahedra, and faces with twelve MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. In the fourth Rh site, Rh is bonded to six Mo and six equivalent Rh atoms to form RhMo6Rh6 cuboctahedra that share corners with six equivalent MoMo9Pd3 cuboctahedra, corners with twelve RhMo6Rh6 cuboctahedra, edges with six equivalent RhMo6Rh6 cuboctahedra, edges with twelve MoMo6Rh6 cuboctahedra, faces with seven RhMo6Rh6 cuboctahedra, and faces with thirteen MoMo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo, three equivalent Rh, and six equivalent Pd atoms to form PdMo3Pd6Rh3 cuboctahedra that share corners with six equivalent MoMo9Rh3 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent MoMo9Pd3 cuboctahedra, edges with six equivalent RhPd6Rh6 cuboctahedra, edges with six equivalent PdMo3Pd6Rh3 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, faces with seven MoMo9Rh3 cuboctahedra, and faces with seven PdMo3Pd6Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with six equivalent MoMo6Rh6 cuboctahedra, corners with twelve PdMo3Pd6Rh3 cuboctahedra, edges with six equivalent PdPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, a faceface with one MoMo6Rh6 cuboctahedra, faces with seven PdMo3Pd6Rh3 cuboctahedra, and faces with twelve RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg14BO15 by Materials Project

CsMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.64–3.02 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are two shorter (1.98 Å) and two longer (2.18 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with three equivalent MgO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO4 trigonal pyramid, edges with four MgO6 octahedra, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.05 Å) and two longer (2.09 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mg–O bond distances ranging from 2.14–2.33 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, a cornercorner with one MgO4 tetrahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.16 Å. B is bonded in a 1-coordinate geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.48–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent OCsMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–25°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with six OCsMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form OCs2Mg3 trigonal bipyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with eight OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded in a 4-coordinate geometry to one Cs and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven OCsMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHfMg14O15 by Materials Project

CsMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Cs–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with five MgO5 square pyramids, edges with three MgO6 octahedra, and edges with two equivalent HfO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.96–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 trigonal pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.02–2.53 Å. In the fifth Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.07 Å) and two longer (2.23 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.11 Å) and two longer (2.21 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.07–2.53 Å. In the eighth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the ninth Mg site, Mg is bonded in a distorted T-shaped geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.70 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one HfO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with five MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.07–2.59 Å. Hf is bonded to five O atoms to form HfO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO5 trigonal bipyramids, corners with two equivalent MgO4 trigonal pyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.01–2.10 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four Mg and one Hf atom. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent OMg5 trigonal bipyramids, and edges with three OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with five OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O site, O is bonded to two equivalent Cs and three Mg atoms to form distorted OCs2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two equivalent Mg and two equivalent Hf atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the ninth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OMg5 trigonal bipyramids, edges with six OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Cs, three Mg, and one Hf atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Ni by Materials Project

LiMg6Ni is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ni atoms to form LiMg10Ni2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Ni2 cuboctahedra, edges with four equivalent NiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.87–3.18 Å. Both Li–Ni bond lengths are 3.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.16 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ni2 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.06 Å. Both Mg–Ni bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.27 Å. Both Mg–Ni bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ni2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Ni2 cuboctahedra, edges with twelve MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with six equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are one shorter (3.01 Å) and three longer (3.04 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.96 Å. Ni is bonded to two equivalent Li and ten Mg atoms to form NiLi2Mg10 cuboctahedra that share corners with six equivalent NiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ni2 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with six MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CoNi9O20 by Materials Project

Li5CoNi9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. There are nine inequivalent Ni+3.56+ sites. In the first Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the second Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.86–1.98 Å. In the third Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the fourth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the fifth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the sixth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the seventh Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with four LiO6 octahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the eighth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. In the ninth Ni+3.56+ site, Ni+3.56+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, and edges with four OLi2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.56+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3CoNi2 octahedra, corners with two equivalent OLiCo2Ni trigonal pyramids, edges with three OLi3CoNi2 octahedra, and edges with four OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ni+3.56+ atoms to form OLiNi3 trigonal pyramids that share a cornercorner with one OLi3CoNi2 octahedra, corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, edges with two equivalent OLi3Ni3 octahedra, and edges with two equivalent OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the ninth O2- site, O2- is bonded to three Li1+, one Co3+, and two equivalent Ni+3.56+ atoms to form OLi3CoNi2 octahedra that share corners with three OLi2CoNi2 square pyramids, a cornercorner with one OLiNi3 trigonal pyramid, edges with four OLi3CoNi2 octahedra, edges with three OLi2Ni3 square pyramids, and edges with two equivalent OLiCo2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and two equivalent Ni+3.56+ atoms to form OLi2CoNi2 square pyramids that share a cornercorner with one OLi3CoNi2 octahedra, corners with four OLi2Ni3 square pyramids, edges with four OLi2CoNi2 square pyramids, and edges with two equivalent OLiCo2Ni trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with five OLi2Ni3 square pyramids, corners with two equivalent OLiCo2Ni trigonal pyramids, and edges with four OLi2Ni3 square pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.56+ atoms to form OLi3Ni3 octahedra that share corners with five OLi2Ni3 square pyramids, a cornercorner with one OLiCo2Ni trigonal pyramid, edges with four OLi3CoNi2 octahedra, edges with four OLi2Ni3 square pyramids, and edges with two equivalent OLiNi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.56+ atoms. In the sixteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, an edgeedge with one OLi3Ni3 octahedra, and edges with five OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, edges with four OLi2Ni3 square pyramids, and edges with two equivalent OLiNi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.56+ atoms to form OLi2Ni3 square pyramids that share corners with two equivalent OLi3Ni3 octahedra, corners with two equivalent OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 trigonal pyramids, edges with three OLi3CoNi2 octahedra, and edges with three OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. In the nineteenth O2- site, O2- is bonded to one Li1+, two equivalent Co3+, and one Ni+3.56+ atom to form OLiCo2Ni trigonal pyramids that share a cornercorner with one OLi3Ni3 octahedra, corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiCo2Ni trigonal pyramids, edges with two equivalent OLi3CoNi2 octahedra, and edges with two equivalent OLi2CoNi2 square pyramids. The corner-sharing octahedral tilt angles are 12°. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co3+, and one Ni+3.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14Al12Zn4O35 by Materials Project

Ca14Zn4Al12O35 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent ZnO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.32 Å) and three longer (2.43 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 pentagonal pyramids, corners with six AlO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and a faceface with one AlO6 octahedra. There are three shorter (2.35 Å) and three longer (2.42 Å) Ca–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AlO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.12 Å) Zn–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent CaO7 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CaO7 pentagonal bipyramids and faces with four equivalent CaO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.83 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Ca, one Zn, and one Al atom to form distorted OCa2AlZn tetrahedra that share corners with two equivalent OCa5Al octahedra, corners with seven OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, and an edgeedge with one OCa5Al octahedra. The corner-sharing octahedra tilt angles range from 34–70°. In the second O site, O is bonded to two Ca and two Al atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, a cornercorner with one OCa3Al2 trigonal bipyramid, corners with six equivalent OCa2Al2 trigonal pyramids, an edgeedge with one OCa5Al octahedra, and an edgeedge with one OCa3Al2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. In the third O site, O is bonded to four equivalent Zn atoms to form corner-sharing OZn4 tetrahedra. In the fourth O site, O is bonded to five Ca and one Al atom to form OCa5Al octahedra that share a cornercorner with one OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, edges with two equivalent OCa2AlZn tetrahedra, edges with two equivalent OCa2Al2 trigonal pyramids, and faces with four equivalent OCa5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to three equivalent Ca and two Al atoms to form distorted OCa3Al2 trigonal bipyramids that share corners with three equivalent OCa5Al octahedra, corners with six equivalent OCa2AlZn tetrahedra, corners with three equivalent OCa2Al2 trigonal pyramids, edges with three equivalent OCa3Al2 trigonal bipyramids, and edges with three equivalent OCa2Al2 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdMnCoO6 by Materials Project

NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.96 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, one Mn3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re8Pb8O27 by Materials Project

Re8Pb8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are sixteen inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. In the third Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. All Re–O bond lengths are 2.00 Å. In the fourth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.99–2.01 Å. In the fifth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the sixth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the seventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are three shorter (2.00 Å) and three longer (2.01 Å) Re–O bond lengths. In the eighth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the ninth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. In the tenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the eleventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the twelfth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. In the thirteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There is one shorter (1.97 Å) and five longer (1.99 Å) Re–O bond length. In the fourteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the fifteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.98 Å) and three longer (2.00 Å) Re–O bond length. In the sixteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, an edgeedge with one PbO8 hexagonal bipyramid, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are one shorter (2.33 Å) and six longer (2.70 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO8 hexagonal bipyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.08–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with five PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.70 Å. In the tenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.73 Å. In the eleventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the twelfth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.72 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the fourteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.77 Å. In the fifteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the sixteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.73 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Li–O bond distances ranging from 1.92–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of V–O bond distances ranging from 1.92–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of V–O bond distances ranging from 1.95–2.08 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of V–O bond distances ranging from 1.84–2.27 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with four OLi2VB tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi3V2 square pyramid. In the second O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLiV4 square pyramids, corners with three OLi2V2 trigonal pyramids, edges with three OLiV4 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form OLi3V2 square pyramids that share corners with three OLi2V2 tetrahedra, corners with two equivalent OLi2V3 trigonal bipyramids, edges with two equivalent OLi3V2 square pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLi2V3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two equivalent OLiV4 square pyramids, a cornercorner with one OLi2V2 tetrahedra, a cornercorner with one OLi2V3 trigonal bipyramid, corners with two equivalent OLiV3 trigonal pyramids, and an edgeedge with one OLiV4 square pyramid. In the eleventh O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with four OLi2VB tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, and an edgeedge with one OLiV4 square pyramid. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi3V2 square pyramids, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi3V2 square pyramid, edges with two equivalent OLi2V3 trigonal bipyramids, and an edgeedge with one OLi2V2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one V+3.67+, and one B3+ atom to form distorted OLi2VB tetrahedra that share corners with six OLi2VB tetrahedra and edges with two equivalent OLiV4 square pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLiV4 square pyramids, corners with three OLi2V2 tetrahedra, edges with three OLiV4 square pyramids, and edges with three OLi2VB tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OLiV4 square pyramid, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLi2V3 trigonal bipyramids, corners with two equivalent OLi2V2 trigonal pyramids, and an edgeedge with one OLi2V3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.75–2.16 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.31–1.44 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 square pyramids that share edges with two equivalent OLi2V3 square pyramids and edges with two equivalent OLiV2B trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form distorted OLi4V square pyramids that share corners with two equivalent OLi4V square pyramids, a cornercorner with one OLi3V trigonal pyramid, and edges with three OLi4V square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and one V+3.67+ atom to form distorted OLi3V trigonal pyramids that share a cornercorner with one OLi4V square pyramid and corners with two equivalent OLi3V trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLi4V square pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent V+3.67+, and one B3+ atom to form distorted OLiV2B trigonal pyramids that share corners with two equivalent OLiV2B trigonal pyramids and edges with two equivalent OLi2V3 square pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo3WO12 by Materials Project

K2Na2WMo3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.86 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.96–2.08 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (2.00 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W2+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4MoW7O24 by Materials Project

K4Na4W7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.87 Å. There are five inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the third W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.97–2.05 Å. In the fourth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the fifth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.06 Å) and five longer (2.10 Å) Mo–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one W+4.86+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded to four equivalent Na1+, one W+4.86+, and one Mo6+ atom to form a mixture of distorted face and corner-sharing ONa4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.86+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na6V5(MoO8)3 by Materials Project

K2Na6V5(MoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.86 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.85 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.85 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.97 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.40+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OKNa3V2 octahedra and faces with three OK2Na2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share edges with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V+4.40+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.40+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two V+4.40+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗