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DOE OSTI2020

Materials Data on Y7HoO12 by Materials Project

HoY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are six 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 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four 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 corners with six YO6 octahedra, edges with two equivalent HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are six 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 OY3Ho trigonal pyramids. In the second O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth 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 OY3Ho trigonal pyramids. In the fifth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Ho trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7TmO12 by Materials Project

TmY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 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 six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five 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 third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four 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 2.26–2.34 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, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. 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 two equivalent TmO6 octahedra, corners with four 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 sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are six 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 OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the fifth 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 OY3Tm trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyY7O12 by Materials Project

DyY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are six 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 a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four 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 two equivalent DyO6 octahedra, corners with four 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 fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are six 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 ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids. In the fifth 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 ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ODyY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2O3 by Materials Project

Y2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with three YO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Y–O bond distances ranging from 2.25–2.45 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with nine OY4 tetrahedra, a cornercorner with one OY4 trigonal pyramid, edges with four equivalent OY5 square pyramids, edges with four OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY5 square pyramids, corners with six OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with six OY5 square pyramids, corners with five OY4 tetrahedra, a cornercorner with one OY5 trigonal bipyramid, a cornercorner with one OY4 trigonal pyramid, an edgeedge with one OY5 square pyramid, edges with two equivalent OY4 tetrahedra, and edges with two equivalent OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with three OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with five OY5 square pyramids, corners with four OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with four OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra. In the sixth O2- site, O2- is bonded to five Y3+ atoms to form OY5 square pyramids that share corners with seven OY4 tetrahedra, corners with three OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with three OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and an edgeedge with one OY4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with four equivalent OY5 trigonal bipyramids, corners with three equivalent OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, edges with two equivalent OY4 tetrahedra, and an edgeedge with one OY5 trigonal bipyramid. In the eighth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 trigonal bipyramids that share corners with seven OY4 tetrahedra, corners with four OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, an edgeedge with one OY4 tetrahedra, edges with two equivalent OY5 trigonal bipyramids, and edges with three equivalent OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form OY4 trigonal pyramids that share a cornercorner with one OY5 square pyramid, corners with six OY4 tetrahedra, corners with two equivalent OY5 trigonal bipyramids, corners with two equivalent OY4 trigonal pyramids, edges with three equivalent OY5 trigonal bipyramids, and edges with two equivalent OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Y3F19 by Materials Project

Ba5Y3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.85 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.65 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the second Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–F bond distances ranging from 2.07–2.19 Å. In the third Y3+ site, Y3+ is bonded to six F1- atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–F bond distances ranging from 2.06–2.19 Å. In the fourth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the fifth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. In the sixth Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.19–2.23 Å. There are thirty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Y3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twenty-seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twenty-eighth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the thirty-third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the thirty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.27–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Y–N bond length is 2.29 Å. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.42 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.92 Å) and one longer (2.25 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.06 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.45 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 2.05 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. In the fourth Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (1.90 Å) and one longer (2.23 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.94–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.40 Å. In the seventh Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.89 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.45 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.82 Å) and one longer (2.07 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.01–2.54 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Y2Al3Si2 by Materials Project

Y2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Y–Al bond distances ranging from 3.03–3.25 Å. There are a spread of Y–Si bond distances ranging from 2.89–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr by Materials Project

ZrY crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Zr atoms to form YY6Zr6 cuboctahedra that share corners with eighteen equivalent YY6Zr6 cuboctahedra, edges with six equivalent YY6Zr6 cuboctahedra, edges with twelve equivalent ZrY6Zr6 cuboctahedra, faces with eight equivalent YY6Zr6 cuboctahedra, and faces with twelve equivalent ZrY6Zr6 cuboctahedra. All Y–Y bond lengths are 3.42 Å. All Y–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Y and six equivalent Zr atoms to form ZrY6Zr6 cuboctahedra that share corners with eighteen equivalent ZrY6Zr6 cuboctahedra, edges with six equivalent ZrY6Zr6 cuboctahedra, edges with twelve equivalent YY6Zr6 cuboctahedra, faces with eight equivalent ZrY6Zr6 cuboctahedra, and faces with twelve equivalent YY6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdY3 by Materials Project

NdY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Y atoms to form NdY12 cuboctahedra that share corners with twelve equivalent NdY12 cuboctahedra, edges with twenty-four equivalent YNd4Y8 cuboctahedra, faces with six equivalent NdY12 cuboctahedra, and faces with twelve equivalent YNd4Y8 cuboctahedra. All Nd–Y bond lengths are 3.61 Å. Y is bonded to four equivalent Nd and eight equivalent Y atoms to form YNd4Y8 cuboctahedra that share corners with twelve equivalent YNd4Y8 cuboctahedra, edges with eight equivalent NdY12 cuboctahedra, edges with sixteen equivalent YNd4Y8 cuboctahedra, faces with four equivalent NdY12 cuboctahedra, and faces with fourteen equivalent YNd4Y8 cuboctahedra. All Y–Y bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY3 by Materials Project

SmY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Y atoms to form SmY12 cuboctahedra that share corners with six equivalent SmY12 cuboctahedra, corners with twelve equivalent YSm4Y8 cuboctahedra, edges with eighteen equivalent YSm4Y8 cuboctahedra, faces with eight equivalent SmY12 cuboctahedra, and faces with twelve equivalent YSm4Y8 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.66 Å) Sm–Y bond lengths. Y is bonded to four equivalent Sm and eight equivalent Y atoms to form YSm4Y8 cuboctahedra that share corners with four equivalent SmY12 cuboctahedra, corners with fourteen equivalent YSm4Y8 cuboctahedra, edges with six equivalent SmY12 cuboctahedra, edges with twelve equivalent YSm4Y8 cuboctahedra, faces with four equivalent SmY12 cuboctahedra, and faces with sixteen equivalent YSm4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.56–3.66 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Y3Tm by Materials Project

TmY3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Y atoms to form TmY12 cuboctahedra that share corners with six equivalent TmY12 cuboctahedra, corners with twelve equivalent YY8Tm4 cuboctahedra, edges with eighteen equivalent YY8Tm4 cuboctahedra, faces with eight equivalent TmY12 cuboctahedra, and faces with twelve equivalent YY8Tm4 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.62 Å) Tm–Y bond lengths. Y is bonded to four equivalent Tm and eight equivalent Y atoms to form YY8Tm4 cuboctahedra that share corners with four equivalent TmY12 cuboctahedra, corners with fourteen equivalent YY8Tm4 cuboctahedra, edges with six equivalent TmY12 cuboctahedra, edges with twelve equivalent YY8Tm4 cuboctahedra, faces with four equivalent TmY12 cuboctahedra, and faces with sixteen equivalent YY8Tm4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.55–3.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Th by Materials Project

ThY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Y atoms to form ThY12 cuboctahedra that share corners with six equivalent ThY12 cuboctahedra, corners with twelve equivalent YY8Th4 cuboctahedra, edges with eighteen equivalent YY8Th4 cuboctahedra, faces with eight equivalent ThY12 cuboctahedra, and faces with twelve equivalent YY8Th4 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.62 Å) Th–Y bond lengths. Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with fourteen equivalent YY8Th4 cuboctahedra, edges with six equivalent ThY12 cuboctahedra, edges with twelve equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with sixteen equivalent YY8Th4 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.65 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to eight equivalent Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, corners with fourteen equivalent YY8Sn4 cuboctahedra, edges with six equivalent SnY12 cuboctahedra, edges with twelve equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with sixteen equivalent YY8Sn4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.35–3.53 Å. There are two shorter (3.40 Å) and two longer (3.44 Å) Y–Sn bond lengths. Sn is bonded to twelve equivalent Y atoms to form SnY12 cuboctahedra that share corners with six equivalent SnY12 cuboctahedra, corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eighteen equivalent YY8Sn4 cuboctahedra, faces with eight equivalent SnY12 cuboctahedra, and faces with twelve equivalent YY8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with twelve equivalent CeY12 cuboctahedra, edges with twenty-four equivalent YCe4Y8 cuboctahedra, faces with six equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. All Ce–Y bond lengths are 3.58 Å. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eight equivalent CeY12 cuboctahedra, edges with sixteen equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with fourteen equivalent YCe4Y8 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY by Materials Project

CsY is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Y atoms to form CsCs6Y6 cuboctahedra that share corners with eighteen equivalent CsCs6Y6 cuboctahedra, edges with six equivalent CsCs6Y6 cuboctahedra, edges with twelve equivalent YCs6Y6 cuboctahedra, faces with eight equivalent CsCs6Y6 cuboctahedra, and faces with twelve equivalent YCs6Y6 cuboctahedra. All Cs–Cs bond lengths are 3.84 Å. All Cs–Y bond lengths are 4.36 Å. Y is bonded to six equivalent Cs and six equivalent Y atoms to form YCs6Y6 cuboctahedra that share corners with eighteen equivalent YCs6Y6 cuboctahedra, edges with six equivalent YCs6Y6 cuboctahedra, edges with twelve equivalent CsCs6Y6 cuboctahedra, faces with eight equivalent YCs6Y6 cuboctahedra, and faces with twelve equivalent CsCs6Y6 cuboctahedra. All Y–Y bond lengths are 3.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY3 by Materials Project

CeY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Y atoms to form CeY12 cuboctahedra that share corners with six equivalent CeY12 cuboctahedra, corners with twelve equivalent YCe4Y8 cuboctahedra, edges with eighteen equivalent YCe4Y8 cuboctahedra, faces with eight equivalent CeY12 cuboctahedra, and faces with twelve equivalent YCe4Y8 cuboctahedra. There are six shorter (3.53 Å) and six longer (3.60 Å) Ce–Y bond lengths. Y is bonded to four equivalent Ce and eight equivalent Y atoms to form YCe4Y8 cuboctahedra that share corners with four equivalent CeY12 cuboctahedra, corners with fourteen equivalent YCe4Y8 cuboctahedra, edges with six equivalent CeY12 cuboctahedra, edges with twelve equivalent YCe4Y8 cuboctahedra, faces with four equivalent CeY12 cuboctahedra, and faces with sixteen equivalent YCe4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.61 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Y4AlSiNO8 by Materials Project

Y4SiAlO8N crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.28–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.83 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent SiNO3 tetrahedra and corners with three equivalent AlNO3 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.38 Å. There are a spread of Y–O bond distances ranging from 2.25–2.80 Å. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. The Si–N bond length is 1.68 Å. There is one shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. N3- is bonded in a 4-coordinate geometry to two Y3+, one Al3+, and one Si4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form distorted corner-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four OY3Al tetrahedra and edges with two OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with five OY3Al tetrahedra and edges with two OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYF4 by Materials Project

KYF4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.05 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.08 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.15 Å. In the fourth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.05 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–2.93 Å. In the sixth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with three KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.11 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.22–2.30 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with five KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with five YF7 pentagonal bipyramids, edges with four KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.

36 MATERIALS SCIENCE↗