Materials Data on BePH4NO4 by Materials Project

Abstract

BePO4NH4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.