Materials Data on Rb2CuC2O7 by Materials Project

Abstract

Rb2CuC2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.05 Å. Cu is bonded to five O atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.47 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.33 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Rb, two equivalent Cu, and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one Cu, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one Rb, one Cu, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fifth O site, O is bonded in a 4-coordinate geometry to four Rb atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Rb, one Cu, and one C atom.