Materials Data on ErPH5CO7 by Materials Project

Abstract

ErCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ErCPH3O6 framework. In the ErCPH3O6 framework, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.47 Å. 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. P5+ is bonded in a distorted tetrahedral geometry to one H+0.60+ and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H+0.60+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one C3+, and one H+0.60+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom.