Materials Data on CdH6(CO3)2 by Materials Project

Abstract

CdH6(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.40 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.36 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one C2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom.