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DOE OSTI2020

Materials Data on Mn12O7F17 by Materials Project

Mn12O7F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.24 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.24 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.15 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.34 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) Mn–F bond lengths. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.58 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.55 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnOF5 octahedra and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.27 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two equivalent MnOF5 octahedra, a cornercorner with one MnO2F4 pentagonal pyramid, and an edgeedge with one MnO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.21 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 pentagonal pyramids that share corners with three MnOF5 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are one shorter (2.05 Å) and one longer (2.18 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.25 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnOF5 octahedra, a cornercorner with one MnO2F4 pentagonal pyramid, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.29 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with four MnO3F3 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O5F7 by Materials Project

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.16 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. Both Mn–O bond lengths are 1.91 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 2.04–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.35 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. There are one shorter (2.09 Å) and two longer (2.18 Å) Mn–F bond lengths. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.96 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.16 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.19 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is one shorter (1.89 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.26 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.20 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.23 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.20 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.30 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are one shorter (2.00 Å) and one longer (2.46 Å) Mn–F bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

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 FeO6 octahedra, corners with two CoO6 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 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second 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 FeO6 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 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third 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 FeO6 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 FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 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 2.11–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 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 58–68°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the sixth 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 CoO6 octahedra, corners with two MnO6 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 2.10–2.25 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 53–69°. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. In the second 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 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the third 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 2.13–2.28 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 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 52–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 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 53–68°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 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 52–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 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 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 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 52–68°. There are a spread of Co–O bond distances ranging from 2.10–2.24 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 51–68°. There are a spread of Co–O bond distances ranging from 2.12–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 52–68°. There are a spread of Co–O bond distances ranging from 2.11–2.22 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 CoO6 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 1.53–1.57 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 52–58°. 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 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 51–59°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two FeO6 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 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one 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 51–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 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 1.53–1.57 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 51–58°. 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 FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with t

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 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 58–68°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second 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 FeO6 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 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third 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 FeO6 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 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 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 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.22 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 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 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth 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 CoO6 octahedra, corners with two MnO6 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 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.26 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 2.14–2.29 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 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 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 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 2.14–2.28 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 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 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 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 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 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 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 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 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 53–69°. 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 2.11–2.28 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 50–68°. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 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 2.10–2.22 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 50–68°. There are a spread of Co–O bond distances ranging from 2.10–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 52–69°. There are three shorter (2.10 Å) and three longer (2.23 Å) Co–O bond lengths. 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 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 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 FeO6 octahedra, an edgeedge with one FeO6 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 third 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 51–57°. 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 MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 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 1.54–1.57 Å. In the fifth 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 MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 51–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh 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 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth 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 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 di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4OF7 by Materials Project

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the second Fe+2.25+ site, Fe+2.25+ 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 38–57°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.23 Å. In the third Fe+2.25+ site, Fe+2.25+ 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 38–56°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.17 Å. In the fourth Fe+2.25+ site, Fe+2.25+ 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 45–57°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6O7F5 by Materials Project

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There is two shorter (1.95 Å) and one longer (2.04 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.14–2.23 Å. In the third Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There is one shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. There are two shorter (2.10 Å) and one longer (2.12 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are one shorter (2.08 Å) and one longer (2.26 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.08 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–O bond distances ranging from 1.87–1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.13 Å. In the seventh Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are one shorter (2.02 Å) and one longer (2.07 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are one shorter (2.09 Å) and one longer (2.19 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–O bond distances ranging from 1.87–1.93 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.09 Å. In the tenth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.12 Å) and one longer (2.20 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.13 Å. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is one shorter (1.91 Å) and two longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.11 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Li2VF6 by Materials Project

Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Li–F bond distances ranging from 1.94–2.46 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–F bond distances ranging from 1.87–1.94 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.60 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.44 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, corners with two LiF4 tetrahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–F bond distances ranging from 1.95–2.48 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of V–F bond distances ranging from 1.80–1.99 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF4 tetrahedra and an edgeedge with one LiF6 octahedra. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. There are thirty-six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. The Fe–F bond length is 2.22 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Both Fe–F bond lengths are 2.13 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. There are two shorter (2.12 Å) and one longer (2.31 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are one shorter (2.21 Å) and two longer (2.25 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. The Fe–O bond length is 1.89 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are two shorter (1.98 Å) and one longer (2.03 Å) Fe–O bond lengths. There are two shorter (2.10 Å) and one longer (2.13 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are two shorter (2.20 Å) and one longer (2.28 Å) Fe–F bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.88 Å) and two longer (1.99 Å) Fe–O bond length. There are two shorter (2.09 Å) and one longer (2.22 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.08 Å. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.23 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are two shorter (2.19 Å) and one longer (2.23 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.95 Å) and one longer (1.99 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.12 Å) Fe–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O5F3 by Materials Project

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.97 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.07 Å) and one longer (2.08 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. There are one shorter (2.15 Å) and one longer (2.17 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is three shorter (1.96 Å) and one longer (2.00 Å) Fe–O bond length. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.11 Å) and one longer (2.18 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There is one shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the eighth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 Å. There are ten 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 distorted 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 trigonal planar geometry to three Fe atoms. There are six inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe23O38 by Materials Project

Sr2Fe23O38 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.00 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six FeO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.82–3.05 Å. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.86–2.03 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the ninth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.34 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the seventeenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eighteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. In the nineteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the twentieth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twenty-first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the twenty-second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the twenty-third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eleventh O site, O is bonded to four Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the seventeenth O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to one Sr and three Fe atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr and three Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the thirty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.00 Å. There are two shorter (2.14 Å) and two longer (2.43 Å) Mn–F bond lengths. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.17 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. Both Mn–O bond lengths are 1.95 Å. There are two shorter (2.06 Å) and two longer (2.17 Å) Mn–F bond lengths. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho3O24 by Materials Project

Ho3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.29 Å) and two longer (2.30 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Ho2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(O2F)2 by Materials Project

V3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of distorted face, edge, and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is two shorter (1.86 Å) and two longer (1.91 Å) V–O bond length. There are one shorter (2.11 Å) and one longer (2.23 Å) V–F bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of face and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. Both V–F bond lengths are 2.20 Å. In the third V+3.33+ site, V+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) V–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3Bi(PO4)4 by Materials Project

Li4Cu3Bi(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CuO6 pentagonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.06–2.54 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, 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 61–70°. There are a spread of Cu–O bond distances ranging from 2.14–2.41 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 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 52–73°. There are a spread of Cu–O bond distances ranging from 2.04–2.46 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 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 50–71°. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, 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 56–67°. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. There are four 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 BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one BiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu+1.67+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu+1.67+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6OF11 by Materials Project

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mn–F bond distances ranging from 2.12–2.18 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mn–F bond distances ranging from 2.09–2.18 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–F bond distances ranging from 2.13–2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Mn–O bond length is 2.01 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.33 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Co(PO4)4 by Materials Project

Li4V3Co(PO4)4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO6 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 59–66°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 54–66°. There are a spread of V–O bond distances ranging from 2.15–2.20 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent 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 52–66°. There are a spread of V–O bond distances ranging from 2.15–2.21 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 54–66°. There are a spread of V–O bond distances ranging from 2.15–2.21 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 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 52–66°. There are a spread of Co–O bond distances ranging from 2.12–2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two VO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one VO6 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 second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth 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 VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V2+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In15SnO24 by Materials Project

In15SnO24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.17–2.31 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of In–O bond distances ranging from 2.17–2.27 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six InO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.16–2.29 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of In–O bond distances ranging from 2.21–2.27 Å. In the seventh In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.18–2.28 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five InO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are two shorter (2.18 Å) and four longer (2.26 Å) In–O bond lengths. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six InO6 octahedra and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, edges with two equivalent OIn3Sn tetrahedra, and edges with two OIn4 trigonal pyramids. In the third O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form OIn3Sn tetrahedra that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids. In the fourth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with two equivalent OIn3Sn tetrahedra, corners with ten OIn3Sn trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three In3+ and one Sn3+ atom to form distorted OIn3Sn trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with twelve OIn4 trigonal pyramids, an edgeedge with one OIn3Sn tetrahedra, and edges with three OIn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share a cornercorner with one OIn3Sn tetrahedra, corners with eleven OIn4 trigonal pyramids, and edges with four OIn3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12O5F19 by Materials Project

Mn12O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.42+ sites. In the first Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and six F1- atoms to form a mixture of distorted edge and corner-sharing MnOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. The Mn–O bond length is 2.22 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.34 Å. In the second Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the third Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the fourth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.43 Å. In the fifth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.26 Å. In the sixth Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing MnO2F4 octahedra. There is one shorter (1.90 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.36 Å. In the seventh Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.11 Å. In the eighth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.16–2.51 Å. In the ninth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.51 Å. In the tenth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.18–2.27 Å. In the eleventh Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.91 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.25 Å. In the twelfth Mn+2.42+ site, Mn+2.42+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.13–2.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mn+2.42+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.42+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn+2.42+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.42+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.42+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.42+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms.

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