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DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.08 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.09 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.13 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.22 Å. In the fifth Fe site, Fe is bonded to two O and four F atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.08 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.15 Å) and one longer (2.31 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are one shorter (2.10 Å) and one longer (2.31 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. In the tenth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.17 Å) and one longer (2.32 Å) Fe–F bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. 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 planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi3S10 by Materials Project

Bi3In4S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.54–2.75 Å. In the second In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of In–S bond distances ranging from 2.60–2.85 Å. In the third In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the fourth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.82 Å. In the seventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.75 Å. In the eighth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.61–2.85 Å. In the ninth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the tenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. In the eleventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the twelfth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the thirteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.61–2.69 Å. In the fourteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the fifteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the sixteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.40 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.28 Å. In the sixth Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.27 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.42 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the eighteenth S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.75+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twenty-sixth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-seventh S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the thirty-eighth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the fortieth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Fe7O48 by Materials Project

Li9Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the fourth 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 FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. There are twelve inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–60°. There are a spread of Cr–O bond distances ranging from 1.65–1.73 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the ninth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. In the tenth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the eleventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the twelfth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.09–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 2.06–2.17 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(MoS2)2 by Materials Project

FeMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.63 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K19Ti3Sb29O88 by Materials Project

K19Ti3Sb29O88 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the seventh K site, K is bonded in a 6-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.67–2.85 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the ninth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. In the tenth K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.85–3.36 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.86–3.37 Å. In the twelfth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.86–3.01 Å. In the thirteenth K site, K is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 Å. In the fourteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.34 Å. In the fifteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.29 Å. In the sixteenth K site, K is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.60–3.34 Å. In the seventeenth K site, K is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.56 Å) and one longer (3.09 Å) K–O bond lengths. In the eighteenth K site, K is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.63–3.32 Å. In the nineteenth K site, K is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.55 Å) and one longer (3.10 Å) K–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the third Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. There are twenty-nine inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.15 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.09 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with three SbO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.09 Å. In the fifth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the sixth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the seventh Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.19 Å. In the eighth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the ninth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the tenth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. In the eleventh Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the twelfth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. In the thirteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.94–2.22 Å. In the fourteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. In the fifteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Sb–O bond distances ranging from 1.96–2.25 Å. In the sixteenth Sb site, Sb is bonded to six O atoms to form distorted SbO6 octahedra that share corners with three SbO6 octahedra, edges with two SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. In the seventeenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighteenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the nineteenth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the twentieth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the twenty-third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the twenty-fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–51°. There are three shorter (1.99 Å) and three longer (2.02 Å) Sb–O bond lengths. In the twenty-fifth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.09 Å. In the twenty-sixth Sb site, Sb is bonded to six O atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Sb–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na3Mg4ScSi8(O11F)2 by Materials Project

Na3Mg4ScSi8(O11F)2 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with five MgO6 octahedra. There are two shorter (2.06 Å) and two longer (2.10 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.05 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with four MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. Both Mg–F bond lengths are 2.08 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with four MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. Both Mg–F bond lengths are 2.08 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.30 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8FeCo2CuS16 by Materials Project

Cr8FeCo2CuS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CoS4 tetrahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent FeS4 tetrahedra, corners with three CoS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.42 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.25 Å) and three longer (2.26 Å) Fe–S bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.23 Å) and three longer (2.24 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Co–S bond lengths are 2.24 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.28 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cu1+ atom to form distorted corner-sharing SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Fe3+ atom to form distorted corner-sharing SCr3Fe trigonal pyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one Fe3+ atom to form distorted SCr3Fe trigonal pyramids that share corners with five SCr3Cu trigonal pyramids and edges with two equivalent SCr3Fe trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg45Si32(H29O69)2 by Materials Project

Mg45Si32(H29O69)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.16 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 SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.28 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twenty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are forty-seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si trigonal pyramids that share corners with two OMg3H tetrahedra, a cornercorner with one OMg3Si trigonal pyramid, and edges with two OMg3H tetrahedra. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Mg and one H atom. In the thirty-third O site, O is bonded to three Mg and one H atom to form distorted OMg3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu(RuO5)4 by Materials Project

Sr10Cu(RuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.93 Å. There are two inequivalent Ru+4.75+ sites. In the first Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.93–2.02 Å. In the second Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the seventh O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form distorted OSr4CuRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4Ru2 octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Cu1+ atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Yb(InS2)2 by Materials Project

Yb(InS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–77°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the third Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.81–2.86 Å. In the fourth Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Yb–S bond distances ranging from 2.80–2.86 Å. In the fifth Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–74°. All Yb–S bond lengths are 2.81 Å. In the sixth Yb2+ site, Yb2+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with twelve InS6 octahedra, edges with three InS6 octahedra, and faces with two equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Yb–S bond distances ranging from 2.81–2.83 Å. In the seventh Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.17 Å. In the eighth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.16 Å. In the ninth Yb2+ site, Yb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Yb–S bond distances ranging from 2.91–3.14 Å. There are eighteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.56–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.56–2.81 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of In–S bond distances ranging from 2.57–2.76 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of In–S bond distances ranging from 2.56–2.76 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four YbS6 pentagonal pyramids, edges with four InS6 octahedra, and an edgeedge with one YbS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of In–S bond distances ranging from 2.58–2.82 Å. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with four SYbIn3 tetrahedra, corners with four SYb2In3 trigonal bipyramids, and edges with six SYb2In3 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Yb2+ and three In3+ atoms to form distorted SYb2In3 trigonal bipyramids that share corners with two equivalent SYb2In3 square pyramids, corners with three SYbIn3 tetrahedra, corners with two equivalent SYb2In3 trigonal bipyramids, an edgeedge with one SYb2In3 square pyramid, an edgeedge with one SYbIn3 te

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(OF4)2 by Materials Project

Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.18 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Fe–O bond length is 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.18 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.18 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.21 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.19 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.27 Å. In the seventh Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. The Fe–O bond length is 1.89 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.18 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.89 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.27 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is one shorter (1.85 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSc3(BO3)4 by Materials Project

TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are four shorter (2.29 Å) and two longer (2.30 Å) Tb–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sc–O bond lengths are 2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.20 Å. There are two 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 (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg5Si8(HO8)3 by Materials Project

Na3Mg5Si8(HO8)3 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. There are fifteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with five MgO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.12 Å) Mg–O bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Si–O bond distances ranging from 1.6

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3OF5 by Materials Project

Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.12 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.37 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Fe–O bond length is 2.01 Å. There are three shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn2Fe19O32 by Materials Project

Li3Fe19Zn2O32 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (1.99 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is three shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with seven OFe4 trigonal pyramids and edges with two equivalent OLiFe3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and 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 MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.21 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 three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.07–2.24 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.08–2.23 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V17Fe7(PbO11)4 by Materials Project

V17Fe7(PbO11)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent V+3.47+ sites. In the first V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the second V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. In the third V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fourth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the fifth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the sixth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the seventh V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the eighth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the ninth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the tenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the eleventh V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the twelfth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the thirteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the fourteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the fifteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the sixteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the seventeenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Fe–O bond distances ranging from 1.88–2.53 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- atoms. There is three shorter (1.90 Å) and one longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.60 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.47+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.47+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.47+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.47+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ and one Pb2+ atom. In the thirty-second O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Nucleosynthetic Yields of Core-collapse Supernovae: Prospects for the Next Generation of Gamma-Ray Astronomy

Though the neutrino-driven convection model for the core-collapse explosion mechanism has received strong support in recent years, there are still many uncertainties in the explosion parameters—such as explosion energy, remnant mass, and end-of-life stellar abundances as initial conditions. Using a broad set of spherically symmetric core-collapse simulations we examine the effects of these key parameters on explosive nucleosynthesis and final explosion yields. The post-bounce temperature and density evolution of zero-age main-sequence 15, 20, and 25 solar mass progenitors are post-processed through the Nucleosynthesis Grid nuclear network to obtain detailed explosive yields. In particular, this study focuses on radio isotopes that are of particular interest to the next generation of gamma-ray astronomical observations: 43 K, 47 Ca, 44 Sc, 47 Sc, 48 V, 48 Cr, 51 Cr, 52 Mn, 59 Fe, 56 Co, 57 Co, and 57 Ni. Furthermore, these nuclides may be key in advancing our understanding of the inner workings of core-collapse supernovae by probing the parameters of the explosion engine. We find that the isotopes that are strong indicators of explosion energy are 43 K, 47 Ca, 44 Sc, 47 Sc, and 59 Fe, those that are dependent on the progenitor structure are 48 V, 51 Cr, and 57 Co, and those that probe neither are 48 Cr, 52 Mn, 57 Ni, and 56 Co. We discuss the prospects of observing these radionuclides in supernova remnants.

79 ASTRONOMY AND ASTROPHYSICS↗