Materials Data on TiH8C4NO10 by Materials Project

Abstract

Ti(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one Ti(CO2)4 framework. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.31 Å) Ti–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C3+ atom.