Materials Data on LiCuPCO7 by Materials Project
LiCuCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.31 Å) C–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Cu, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom.