Materials Data on ErP2H3O10 by Materials Project

Abstract

(ErP2(HO3)3)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one ErP2(HO3)3 framework. In the ErP2(HO3)3 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.54 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.23–2.54 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Er atom. In the second O site, O is bonded in a single-bond geometry to one Er atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Er and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Er and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.