Materials Data on BiCO3 by Materials Project

Abstract

CBiO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two CBiO3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom.