Materials Data on Ba2Cu(C3O8)2 by Materials Project

Abstract

Ba2Cu(C3O8)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Cu(C3O8)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.46 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.45 Å. Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C atom.