DOI: 10.17188/1681228
title: Materials Data on Cr4Cu11O30 by Materials Project

description: Cr4Cu11O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Cr–O bond distances ranging from 1.61–1.82 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.60–1.81 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CrO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.55 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.42 Å. In the fifth Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.43 Å. In the sixth Cu site, Cu is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.91 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cr and two Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Cr and two Cu atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a water-like geometry to two Cu atoms. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Cr and three Cu atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two Cu atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Cr and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Cr and three Cu atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Cr and one Cu atom.