Materials Data on BaCu(C2O7)2 by Materials Project

Abstract

BaCu(C2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.45 Å. Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Cu, and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two O atoms. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ba, one Cu, and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.