Materials Data on CsTiH10C4O13 by Materials Project

Abstract

CsTiC4H10O13 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CsTiC4H10O13 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.47 Å. Ti3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.30 Å. There are two 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 (1.23 Å) and one longer (1.39 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 (1.26 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third 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 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 O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ti3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Ti3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ti3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.