Materials Data on CdH6C2O7 by Materials Project

Abstract

Cd2C4H10O13H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Cd2C4H10O13 framework. In the Cd2C4H10O13 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to seven O2- atoms to form edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.31–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.36–2.45 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 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 0.98 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.