Materials Data on SrCa3Lu9O18 by Materials Project

Abstract

SrCa3Lu9O18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six O atoms. There are three shorter (2.63 Å) and three longer (2.74 Å) Sr–O bond lengths. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six O atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the second Lu site, Lu is bonded to six O atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Lu–O bond distances ranging from 2.12–2.35 Å. In the third Lu site, Lu is bonded to six O atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Lu–O bond distances ranging from 2.17–2.31 Å. There are six inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and three Lu atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OCaLu3 trigonal pyramids, edges with three equivalent OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and edges with three equivalent OCaLu3 trigonal pyramids. In the second O site, O is bonded to two equivalent Ca and three equivalent Lu atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with six OCaLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 square pyramid, edges with five OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the third O site, O is bonded to two equivalent Ca and three Lu atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OCaLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OCaLu3 trigonal pyramids. In the fourth O site, O is bonded to one Ca and three equivalent Lu atoms to form distorted OCaLu3 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with six equivalent OCaLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with three equivalent OCa2Lu3 trigonal bipyramids. In the fifth O site, O is bonded to one Sr and three Lu atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with four equivalent OSrLu3 trigonal pyramids, and an edgeedge with one OCa2Lu3 trigonal bipyramid. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr and three Lu atoms.