Materials Data on ErP2H7O10 by Materials Project

Abstract

ErP2H7O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.48 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.75 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one H1+, and one O2- atom.