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DOE OSTI2020

Materials Data on DyMn2O4 by Materials Project

DyMn2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent DyO6 octahedra. All Dy–O bond lengths are 2.31 Å. Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent DyO6 octahedra, corners with six equivalent MnO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are one shorter (1.99 Å) and four longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Dy3+ and one Mn+2.50+ atom to form ODy3Mn tetrahedra that share corners with nine equivalent ODy3Mn tetrahedra, corners with four equivalent OMn4 trigonal pyramids, and edges with three equivalent ODy3Mn tetrahedra. In the second O2- site, O2- is bonded to four equivalent Mn+2.50+ atoms to form OMn4 trigonal pyramids that share corners with four equivalent ODy3Mn tetrahedra, corners with six equivalent OMn4 trigonal pyramids, and edges with three equivalent OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiO4 by Materials Project

Li4TiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.72 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.00 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two TiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.59 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.86–2.10 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.15 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.86–2.09 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four TiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the thirtieth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.13 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. In the thirty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.76–1.88 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.80–1.86 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.83–1.86 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.79–1.89 Å. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.33–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.15 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three Li1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2Ga2CuO8 by Materials Project

MgCuIn2Ga2O8 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, corners with two GaO5 trigonal bipyramids, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.21–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one CuO5 trigonal bipyramid, corners with four GaO5 trigonal bipyramids, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.20–2.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent CuO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent MgO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.88–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ga3+ atoms to form OMg2Ga2 trigonal pyramids that share corners with four OIn3Ga tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two Ga3+ atoms to form OGa2Cu2 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the sixth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMg2Ga2 trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted OMgIn3 tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Ga tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li19Mn4P8O35F by Materials Project

Li19Mn4P8O35F is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.26 Å. The Li–F bond length is 2.31 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 tetrahedra that share corners with two MnO5F octahedra, corners with three PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.07–2.69 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the eleventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two MnO5F octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.48 Å. The Li–F bond length is 2.14 Å. In the fifteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two MnO6 octahedra, and an edgeedge with one LiO5 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the eighteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.14 Å. The Mn–F bond length is 1.98 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.83–2.13 Å. The Mn–F bond length is 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, corners with four PO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 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 MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–56°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with four LiO4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO5 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO5F octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn2 tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2MnP trigonal pyramid. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two OLi3P tetrahedra, corners with two equivalent FLi2Mn2 tetrahedra, a cornercorner with one OLi2MnP trigonal pyramid, and an edgeedge with one OLi2MnP trigonal pyramid. In the ninth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi3P trigonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with three OLi2Mn2 tetrahedra and corners with two OLi2MnP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with two OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn3+, and one P5+ atom to form distorted OLi2MnP trigonal pyramids that share corners with three OLi3P tetrahedra, corners with three OLi3P trigonal pyramids, and an edgeedge with one OLi2Mn2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share a cornercorner with one OLi2Mn2 tetrahedra and corners with four OLi2MnP trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(FeO2)2 by Materials Project

LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.22–2.27 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–66°. There are one shorter (1.98 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form distorted OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGaCuO4 by Materials Project

YbCuGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 1.78–2.05 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.79–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Cu2+ atom to form distorted OYb3Cu tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OYb3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OYb3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(FeO2)2 by Materials Project

LuFe2O4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.24–2.27 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.23–2.27 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.19 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LuO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OLu3Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra. In the eighth O2- site, O2- is bonded to three Lu3+ and one Fe+2.50+ atom to form OLu3Fe tetrahedra that share corners with nine OLu3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OLu3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZnFeO4 by Materials Project

LuZnFeO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (1.98 Å) and one longer (2.02 Å) Fe–O bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLu3Zn tetrahedra, corners with six equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OZn3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form OZn3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form OLu3Zn tetrahedra that share corners with twelve OZn3Fe tetrahedra, a cornercorner with one OZnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra, corners with three equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OLu3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbEu(FeO2)4 by Materials Project

YbEu(FeO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent EuO6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Yb–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six FeO5 trigonal bipyramids, edges with two equivalent EuO6 octahedra, and edges with four equivalent YbO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent EuO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Fe–O bond distances ranging from 1.86–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one EuO6 octahedra, corners with two equivalent YbO6 octahedra, corners with six FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Yb2+, two equivalent Eu2+, and one Fe3+ atom to form distorted OYbEu2Fe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb2+, one Eu2+, and one Fe3+ atom to form distorted OYb2EuFe tetrahedra that share corners with nine OYbEu2Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three OYbEu2Fe tetrahedra. In the third O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form OFe4 trigonal pyramids that share corners with four OYbEu2Fe tetrahedra, corners with six OFe4 trigonal pyramids, and edges with three OFe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2InGaO5 by Materials Project

InGaO3(ZnO)2 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn2S3 by Materials Project

Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.26 Å. Zn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.97 Å) and three longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.00 Å) and three longer (2.06 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.67 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent InO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There are a spread of In–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3InGaO6 by Materials Project

InGaO3(ZnO)3 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3Ga tetrahedra and edges with three equivalent OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SnSe4 by Materials Project

Li4SnSe4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SnSe4 tetrahedra, corners with eight LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, edges with two equivalent LiSe4 tetrahedra, edges with two equivalent SnSe4 tetrahedra, and faces with two equivalent LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.78–3.01 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent LiSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, corners with eight LiSe4 tetrahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–Se bond distances ranging from 2.56–2.71 Å. In the third Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, corners with eight equivalent LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–Se bond distances ranging from 2.60–2.70 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with ten LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, and an edgeedge with one LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.55 Å) and one longer (2.59 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SeLi4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.17–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two LiO4 tetrahedra, edges with two SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with two LiO4 tetrahedra, edges with two SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.47 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO5 square pyramids, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with seven LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two SiO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two LiO5 square pyramids, an edgeedge with one SiO4 tetrahedra, edges with five LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.15–2.61 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.70 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with three LiO6 octahedra, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with seven LiO4 tetrahedra, edges with two LiO6 octahedra, edges with two LiO4 tetrahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with nine LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with nine LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and edges with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO6 octahedra, corners with nine LiO4 t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn(SiO5)2 by Materials Project

Li9Mn(SiO5)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–1.93 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.14 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.84–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.18 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.64 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.05 Å. In the second Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.10 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven LiO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and two Mn3+ atoms to form distorted OLi3Mn2 trigonal bipyramids that share corners with two OLi4Mn trigonal bipyramids, an edgeedge with one OLi5Mn pentagonal pyramid, and an edgeedge with one OLi4Si trigonal bipyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form corner-sharing OLi4Mn trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi5Mn pentagonal pyramids, a cornercorner with one OLi3Mn2 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si trigonal pyramids that share a cornercorner with one OLi5Mn pentagonal pyramid and corners with two equivalent OLi3Si tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Mn3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn pentagonal pyramids that share a cornercorner with one OLi3Si tetrahedra, corners with two equivalent OLi4Si trigonal bipyramids, a cornercorner with one OLi3Si trigonal pyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(OF)3 by Materials Project

Li3Fe2(OF)3 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 tetrahedra that share corners with nine LiOF4 tetrahedra and edges with three equivalent FeO4F trigonal bipyramids. The Li–O bond length is 2.41 Å. There is one shorter (1.91 Å) and three longer (1.93 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. The Li–O bond length is 2.00 Å. There is one shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Li–F bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiOF3 tetrahedra, corners with three equivalent FeO4F trigonal bipyramids, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with three equivalent FeO6 octahedra, corners with six equivalent FeO4F trigonal bipyramids, and edges with three equivalent LiOF4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is three shorter (1.89 Å) and one longer (1.92 Å) Fe–O bond length. The Fe–F bond length is 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form OLiFe3 tetrahedra that share corners with three equivalent FLi4 tetrahedra, corners with six equivalent OLiFe3 tetrahedra, corners with three equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one FLi3Fe tetrahedra, corners with three equivalent OLiFe3 tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OLiFe3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ atoms to form corner-sharing FLi4 tetrahedra. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form distorted FLi3Fe tetrahedra that share corners with nine FLi4 tetrahedra and a cornercorner with one OFe4 trigonal pyramid. In the third F1- site, F1- is bonded to four Li1+ atoms to form FLi4 tetrahedra that share corners with three equivalent OLiFe3 tetrahedra and corners with nine FLi4 tetrahedra.

36 MATERIALS SCIENCE↗