Materials Data on Ba(CO3)2 by Materials Project

Abstract

Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.43 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.