DOI: 10.17188/1732266
title: Materials Data on CeCu6(PO7)3 by Materials Project

description: (CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.53 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.44 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.42 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.