Materials Data on DyP2H9O10 by Materials Project

Abstract

DyP2H7O10H2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional and consists of eight hydrogen molecules and one DyP2H7O10 framework. In the DyP2H7O10 framework, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.36 Å. P5+ is bonded to five O2- atoms to form edge-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.89 Å. There are four inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.48 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one P5+, and one H+0.78+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H+0.78+ atoms.