Materials Data on Er(PO2)3 by Materials Project

Abstract

Er(PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Er(PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.23 Å) and two longer (2.27 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.24 Å) and two longer (2.25 Å) Er–O bond lengths. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.52 Å. In the second P3+ site, P3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the third P3+ site, P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one P3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P3+ atom.