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DOE OSTI2020

Materials Data on Ho2TeO6 by Materials Project

Ho2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Ho–O bond distances ranging from 2.24–2.36 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent HoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent HoO6 octahedra and edges with three equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTm2O4 by Materials Project

BaTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.93 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3N2O3 by Materials Project

Hf3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.07 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.05–2.24 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 four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are two shorter (2.10 Å) and one longer (2.19 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.31 Å. In the third Hf4+ site, Hf4+ is bonded to three N3- and three O2- atoms to form distorted HfN3O3 octahedra that share corners with four HfN3O3 octahedra and edges with six HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are one shorter (2.04 Å) and two longer (2.14 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.39 Å. In the fourth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. Both Hf–N bond lengths are 2.15 Å. There are a spread of Hf–O bond distances ranging from 2.10–2.12 Å. 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 28–57°. There are two shorter (2.11 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.42 Å. In the sixth Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.04 Å) and one longer (2.22 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.09–2.25 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share a cornercorner with one OHf4 trigonal pyramid, corners with two equivalent NHf4 trigonal pyramids, and edges with two equivalent NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one NHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 trigonal pyramid, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.37 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.92 Å) and two longer (2.35 Å) Cu–F bond lengths. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–F bond distances ranging from 1.94–2.31 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with eight CuF6 octahedra and edges with two equivalent CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.88 Å) and one longer (2.07 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2IrO4 by Materials Project

Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2TeO6 by Materials Project

Y2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent YO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent YO6 octahedra and edges with three equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.96–2.19 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.92–2.35 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cu–F bond distances ranging from 1.85–2.33 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (1.97 Å) and two longer (2.03 Å) Cu–F bond lengths. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(BO3)2 by Materials Project

LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. 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. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Sb2O7 by Materials Project

Lu2Sb2O7 crystallizes in the orthorhombic Ima2 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 SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.56 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Sb–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with four equivalent OLu3Sb tetrahedra and edges with four OLu2Sb2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.37–2.60 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.99–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Cd2+ and three equivalent Ga3+ atoms to form distorted edge-sharing OCd2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBiO4 by Materials Project

HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15TmO24 by Materials Project

TmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. 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, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fourth 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, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six 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 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the seventh 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, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are four shorter (2.30 Å) and two longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six 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 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY15O24 by Materials Project

SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. 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 a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdO2 by Materials Project

Na2CdO2 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three CdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.51 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.20–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.35 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.16–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the second O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 57–62°. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form distorted ONa6 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fifth O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form distorted ONa5Cd octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. In the sixth O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form distorted ONa3Cd3 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–62°. In the seventh O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–58°. In the eighth O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the ninth O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and four Cd2+ atoms to form distorted ONa2Cd4 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ti15O32 by Materials Project

Li8Ti15O32 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–O bond lengths are 2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Li–O bond lengths are 2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (1.99 Å) and one longer (2.03 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. There are seven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.98 Å) and three longer (2.04 Å) Ti–O bond lengths. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.73+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.73+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3OF5 by Materials Project

Cu3OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cu–O bond length is 1.82 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.33 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.86 Å) and one longer (1.96 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.33 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Cu–F bond distances ranging from 1.88–2.34 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. The Cu–O bond length is 1.96 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.37 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Cu–O bond length is 1.86 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.21 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuO2F4 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.83 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.02 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.50 Å) and two longer (2.56 Å) Na–O bond lengths. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of edge and corner-sharing ONa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5N5O2 by Materials Project

Hf5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded to six N atoms to form HfN6 octahedra that share corners with three HfN5O octahedra and edges with five HfN6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Hf–N bond distances ranging from 2.10–2.30 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to five N and three O atoms. There are four shorter (2.28 Å) and one longer (2.81 Å) Hf–N bond lengths. There are two shorter (2.20 Å) and one longer (2.48 Å) Hf–O bond lengths. In the third Hf site, Hf is bonded in a 7-coordinate geometry to five N and two equivalent O atoms. There are a spread of Hf–N bond distances ranging from 2.15–2.45 Å. Both Hf–O bond lengths are 2.36 Å. In the fourth Hf site, Hf is bonded to five N and one O atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Hf–N bond distances ranging from 2.17–2.21 Å. The Hf–O bond length is 2.18 Å. In the fifth Hf site, Hf is bonded to three N and three O atoms to form HfN3O3 octahedra that share corners with two HfN6 octahedra and edges with two equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.05 Å) and two longer (2.15 Å) Hf–N bond lengths. There are one shorter (2.17 Å) and two longer (2.25 Å) Hf–O bond lengths. There are five inequivalent N sites. In the first N site, N is bonded in a distorted rectangular see-saw-like geometry to five Hf atoms. In the second N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share a cornercorner with one OHf4 tetrahedra, corners with four equivalent NHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, corners with two equivalent OHf5 trigonal bipyramids, an edgeedge with one NHf4 tetrahedra, an edgeedge with one OHf5 trigonal bipyramid, and edges with four NHf5 trigonal bipyramids. In the third N site, N is bonded to five Hf atoms to form NHf5 trigonal bipyramids that share a cornercorner with one NHf4 tetrahedra, corners with four equivalent OHf4 tetrahedra, corners with two equivalent NHf5 trigonal bipyramids, corners with two equivalent OHf5 trigonal bipyramids, an edgeedge with one OHf4 tetrahedra, and edges with five NHf5 trigonal bipyramids. In the fourth N site, N is bonded to five Hf atoms to form distorted NHf5 trigonal bipyramids that share corners with four equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with four NHf5 trigonal bipyramids, an edgeedge with one OHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with three NHf5 trigonal bipyramids, and edges with three equivalent OHf5 trigonal bipyramids. In the fifth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one OHf4 tetrahedra, corners with two equivalent NHf4 tetrahedra, corners with four equivalent OHf5 trigonal bipyramids, corners with five NHf5 trigonal bipyramids, an edgeedge with one OHf5 trigonal bipyramid, and edges with three NHf5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O is bonded to four Hf atoms to form OHf4 tetrahedra that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with nine NHf5 trigonal bipyramids, edges with two NHf5 trigonal bipyramids, and edges with two equivalent OHf5 trigonal bipyramids. In the second O site, O is bonded to five Hf atoms to form distorted OHf5 trigonal bipyramids that share corners with four equivalent NHf4 tetrahedra, corners with six NHf5 trigonal bipyramids, an edgeedge with one NHf4 tetrahedra, edges with two equivalent OHf4 tetrahedra, edges with two equivalent OHf5 trigonal bipyramids, and edges with four NHf5 trigonal bipyramids.

36 MATERIALS SCIENCE↗