Materials Data on CaLu2O4 by Materials Project

Abstract

CaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.80 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.14–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OCa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Lu3 trigonal bipyramids.