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DOE OSTI2020

Materials Data on CaZrAl9BO18 by Materials Project

CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.43 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share corners with four OZrAl3 tetrahedra, corners with two equivalent OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, corners with three equivalent OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, a cornercorner with one OCaAl3 trigonal pyramid, edges with two equivalent OZrAl3 tetrahedra, and an edgeedge with one OCaAl3 trigonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaZrAl9BO18 by Materials Project

CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.44 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.10 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with two equivalent OZrAl3 tetrahedra, corners with three OCaAl3 trigonal pyramids, and edges with three OCaAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share a cornercorner with one OZrAl3 tetrahedra, corners with five OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 trigonal pyramids that share corners with two equivalent OZrAl3 tetrahedra, corners with five OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra.

36 MATERIALS SCIENCE↗