Materials Data on BaCO3 by Materials Project

Abstract

BaCO3 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ba–O bond distances ranging from 2.70–2.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom.