Materials Data on Cd2P2H10CCl2O11 by Materials Project

Abstract

Cd2CP2H10O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cd2CP2H10O11Cl2 sheet oriented in the (0, 0, 1) direction. 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 2.30–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.23–2.42 Å. The Cd–Cl bond length is 2.92 Å. C2+ is bonded in a water-like geometry to two Cl1- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) C–Cl bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are ten inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the ninth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H+0.80+ site, H+0.80+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.80+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.80+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.80+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H+0.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H+0.80+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H+0.80+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H+0.80+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom.