Materials Data on HoP2(HO2)5 by Materials Project

Abstract

(HoP2H5O9)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one HoP2H5O9 framework. In the HoP2H5O9 framework, Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. There are two 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 1.51–1.62 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 1.51–1.62 Å. There are five 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ho and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Ho and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms.