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DOE OSTI2020

Materials Data on Al2S3 by Materials Project

Al2S3 is beta indium sulfide-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are thirty inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.38–2.52 Å. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form edge-sharing AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.43 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.39–2.53 Å. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.33–2.58 Å. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form distorted AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.25 Å) and three longer (2.74 Å) Al–S bond lengths. In the seventh Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with five AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.31–2.53 Å. In the eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.39 Å) and three longer (2.46 Å) Al–S bond lengths. In the ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are one shorter (2.28 Å) and three longer (2.33 Å) Al–S bond lengths. In the tenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Al–S bond lengths. In the eleventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are three shorter (2.28 Å) and one longer (2.30 Å) Al–S bond lengths. In the twelfth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the thirteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. In the fourteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. All Al–S bond lengths are 2.44 Å. In the fifteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. In the sixteenth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the seventeenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Al–S bond lengths. In the eighteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.41–2.44 Å. In the nineteenth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.50 Å) Al–S bond lengths. In the twentieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.29 Å) and one longer (2.30 Å) Al–S bond lengths. In the twenty-first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Al–S bond lengths are 2.29 Å. In the twenty-second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.28–2.61 Å. In the twenty-third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.29 Å) and three longer (2.30 Å) Al–S bond lengths. In the twenty-fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are one shorter (2.20 Å) and three longer (2.31 Å) Al–S bond lengths. In the twenty-fifth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Al–S bond lengths. In the twenty-sixth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three AlS4 tetrahedra and edges with six AlS6 octahedra. There are a spread of Al–S bond distances ranging from 2.34–2.58 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are three shorter (2.28 Å) and one longer (2.37 Å) Al–S bond lengths. In the twenty-eighth Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six AlS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Al–S bond lengths. In the twenty-ninth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.28 Å) and one longer (2.43 Å) Al–S bond lengths. In the thirtieth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.30 Å) and one longer (2.34 Å) Al–S bond lengths. There are thirty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the fourteenth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the thirty-second S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 tetrahedra. In the thirty-third S2- site, S2- is bonded to four Al3+ atoms to form corner-sharing SAl4 tetrahedra. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms. In the thirty-fifth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl4 trigonal pyramids. In the thirty-sixth S2- site, S2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing SAl4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2CuO4 by Materials Project

CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.01 Å) and three longer (2.03 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.05 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 2.00–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.10 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the tenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Cu–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Li5Mn12O24 by Materials Project

Li5Mn12O24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. All Li–O bond lengths are 2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are one shorter (2.03 Å) and three longer (2.05 Å) Li–O bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. There are thirty-six inequivalent Mn+3.58+ sites. In the first Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the third Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fourth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the fifth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. In the sixth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. In the seventh Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the eighth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the ninth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the tenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the eleventh Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the twelfth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the thirteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the sixteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the seventeenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the eighteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. In the nineteenth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the twentieth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the twenty-first Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the twenty-second Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the twenty-third Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the twenty-fourth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the twenty-fifth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the twenty-sixth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the twenty-seventh Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the twenty-eighth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the twenty-ninth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the thirtieth Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the thirty-first Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the thirty-second Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the thirty-third Mn+3.58+ site, Mn+3.58+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances rangin

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li2Mg11(WO4)12 by Materials Project

Li2Mg11(WO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.13–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra and corners with six WO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.13–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. There are fourteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are four shorter (2.05 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.00–2.22 Å. There are sixteen inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of W–O bond distances ranging from 1.75–1.88 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of W–O bond distances ranging from 1.77–1.86 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of W–O bond distances ranging from 1.78–1.90 Å. In the seventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of W–O bond distances ranging from 1.74–1.87 Å. In the eighth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the ninth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of W–O bond distances ranging from 1.77–1.86 Å. In the tenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra and corners with two LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of W–O bond distances ranging from 1.77–1.89 Å. In the eleventh W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of W–O bond distances ranging from 1.77–1.87 Å. In the twelfth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the thirteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of W–O bond distances ranging from 1.78–1.86 Å. In the fourteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of W–O bond distances ranging from 1.78–1.89 Å. In the fifteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of W–O bond distances ranging from 1.76–1.87 Å. In the sixteenth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a single-b

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Y11Tm5O24 by Materials Project

Tm5Y11O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.31 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.33 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.33 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. There are eleven 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 TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.29 Å) and four longer (2.30 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 TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 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 2.26–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are four shorter (2.29 Å) and two longer (2.31 Å) Y–O bond lengths. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–O bond distances ranging from 2.28–2.31 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, edges with two TmO6 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 2.25–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY4 trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY3Tm trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the seventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY2Tm2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OYTm3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY3Tm trigonal pyramids. In the twenty-first O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-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 twenty-third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn10Cr6O32 by Materials Project

Li7Cr6Mn10O32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cr–O bond lengths. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the fifth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the sixth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with eight OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMn2Cr tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+2.10+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMn2Cr trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with five OLiMn2Cr tetrahedra and corners with seven OLiMnCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with nine OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co3Ni(PO4)4 by Materials Project

Li4Co3Ni(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 CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CoO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 51–67°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent NiO6 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 51–67°. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 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 51–66°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. Ni2+ is bonded to six O2- atoms to form NiO6 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 51–66°. There are a spread of Ni–O bond distances ranging from 2.07–2.17 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 NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. 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 CoO6 octahedra, corners with two equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two 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 Co2+, 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+, one Co2+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two 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 Ni2+, 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 Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co2+, one Ni2+, 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 Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.20 Å) and one longer (2.34 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.18 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.33 Å. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.31 Å. The Zr–O bond length is 2.23 Å. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are two shorter (2.18 Å) and one longer (2.22 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.23 Å. There are one shorter (2.26 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.30 Å. The Zr–O bond length is 2.28 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.25 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.25 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.21 Å. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Hf–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.07–2.24 Å. There are one shorter (2.19 Å) and one longer (2.35 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 pentagonal pyramids that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Hf–N bond distances ranging from 2.06–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.14–2.26 Å. In the sixth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.19 Å) and one longer (2.27 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN3O3 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.14 Å) and one longer (2.22 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with five HfN3O3 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.21 Å. In the ninth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Hf–O bond lengths. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. The Hf–O bond length is 2.33 Å. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Hf–N bond distances ranging from 2.15–2.19 Å. There are one shorter (2.14 Å) and one longer (2.18 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Hf–N bond distances ranging from 2.12–2.26 Å. The Hf–O bond length is 2.25 Å. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.17 Å. Both Hf–O bond lengths are 2.26 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra, edges with five HfN4O2 octahedra, and an edgeedge with one HfN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.16 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.26 Å. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with five HfN4O2 octahedra, a cornercorner with one HfN3O3 pentagonal pyramid, and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.25 Å. The Hf–O bond length is 2.21 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Hf–N bond distances ranging from 2.14–2.25 Å. The Hf–O bond length is 2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one NHf4 trigonal pyramid, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with five NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with five OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four OHf4 trigonal pyramids, corners with eight NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2N2O by Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.13 Å. There are a spread of Hf–O bond distances ranging from 2.19–2.25 Å. In the second Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.08–2.21 Å. There are one shorter (2.13 Å) and two longer (2.19 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN5O octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Hf–N bond distances ranging from 2.08–2.18 Å. There are one shorter (2.29 Å) and one longer (2.33 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN5O octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.11–2.17 Å. There are two shorter (2.15 Å) and one longer (2.20 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.08–2.19 Å. There are a spread of Hf–O bond distances ranging from 2.13–2.20 Å. In the sixth Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Hf–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.14 Å) and one longer (2.20 Å) Hf–O bond lengths. In the seventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Hf–N bond distances ranging from 2.11–2.19 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Hf–O bond lengths. In the eighth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Hf–N bond distances ranging from 2.15–2.20 Å. The Hf–O bond length is 2.24 Å. In the ninth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distorted HfN5O octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hf–N bond distances ranging from 2.10–2.23 Å. The Hf–O bond length is 2.39 Å. In the tenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.20 Å) and one longer (2.29 Å) Hf–O bond lengths. In the eleventh Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.18 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN3O3 octahedra and edges with six HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Hf–N bond distances ranging from 2.10–2.19 Å. There are one shorter (2.17 Å) and one longer (2.23 Å) Hf–O bond lengths. In the thirteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form distorted HfN4O2 octahedra that share corners with six HfN4O2 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.18 Å. Both Hf–O bond lengths are 2.25 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.09–2.21 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Hf–N bond distances ranging from 2.13–2.23 Å. The Hf–O bond length is 2.22 Å. In the sixteenth Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing HfN6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Hf–N bond distances ranging from 2.15–2.27 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, and edges with four OHf4 trigonal pyramids. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with four OHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 trigonal pyramid, and edges with three OHf4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with two OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with four NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with four OHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with three NHf4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with four NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with four OHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with three NHf4 tetrahedra, and an edgeedge with one NHf4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with three NHf4 tetrahedra, corners with three OHf4 trigonal pyramids, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with five NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, corners with six NHf4 trigonal pyramids, edges with two NHf4 trigonal pyramids, and edges with two OHf4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with five NHf4 trigonal pyramids, corners with seven OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with four NHf4 trigonal pyramids, corners with six OHf4 trigonal pyramids, edges with two NHf4 tetrahedra, and edges with two NHf4 trigonal pyramids. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with four OHf4 trigonal pyramids, corners with seven NHf4 trigonal pyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with two NHf4 tetrahedra, corners with five NHf4 trigonal pyramids, corners with five OHf4 trigonal pyramids, and edges with four NHf4 trigonal pyramids. In the fifth O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(O4F)2 by Materials Project

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.03 Å. The Fe–F bond length is 2.06 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.11 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. The Fe–F bond length is 2.07 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.12 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. The Fe–F bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are one shorter (2.07 Å) and one longer (2.14 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. The Fe–F bond length is 2.10 Å. In the eighth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.12 Å. In the ninth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. There are one shorter (2.06 Å) and one longer (2.09 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. The Fe–F bond length is 2.07 Å. There are sixteen 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 distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted 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. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are four 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 T-shaped geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4NiSe10 by Materials Project

Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–Se bond distances ranging from 2.37–2.39 Å. In the fifth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–Se bond lengths. Ni2+ is bonded to six Se+1.40- atoms to form NiSe6 octahedra that share corners with eight FeSe6 octahedra and edges with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.42 Å) and five longer (2.43 Å) Ni–Se bond lengths. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4As5O13 by Materials Project

Fe4As5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.05–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 2.03–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the third As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.90 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.97 Å. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.87 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.84 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one As+2.80+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one As+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one As+2.80+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two As+2.80+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one As+2.80+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(MoS2)2 by Materials Project

VMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–S bond distances ranging from 2.41–2.46 Å. In the second V4+ site, V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–S bond distances ranging from 2.40–2.47 Å. There are four inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.38–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the fourth Mo2+ site, Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six VS6 octahedra, edges with six MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three Mo2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two V4+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sn(BO5)2 by Materials Project

Mg5SnB2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Sn–O bond distances ranging from 2.03–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fourteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fifteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the sixteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the seventeenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the nineteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the twentieth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBi2(Rh2O5)3 by Materials Project

CeBi2(Rh2O5)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are twelve inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eighth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the ninth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the tenth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eleventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the twelfth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2Fe6(PO4)8 by Materials Project

Li7Mn2Fe6(PO4)8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–O bond distances ranging from 2.10–2.29 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 LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the sixth 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, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the seventh 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 LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–72°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. There are six inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ 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, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the second Fe+2.17+ site, Fe+2.17+ 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 LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. In the third Fe+2.17+ site, Fe+2.17+ 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 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 2.10–2.28 Å. In the fourth Fe+2.17+ site, Fe+2.17+ 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, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two 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 2.08–2.31 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. 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, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. 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 MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. 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 LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.17+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe+2.17+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe+2.17+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.17+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5TiSn4(BO3)10 by Materials Project

Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ca–O bond distances ranging from 2.39–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are five shorter (2.38 Å) and one longer (2.39 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.37 Å) and four longer (2.46 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and five longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom.

36 MATERIALS SCIENCE↗