Materials Data on CsH7(C2O5)2 by Materials Project

Abstract

CsH7(C2O5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CsH7(C2O5)2 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.48 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 (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 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 (1.24 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one C3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three H1+ atoms.