Materials Data on LaP3O7 by Materials Project

Abstract

LaP3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3O7 sheet oriented in the (0, -1, 1) direction. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P+3.67+ sites. In the first P+3.67+ site, P+3.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.72 Å. In the second P+3.67+ site, P+3.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.60 Å) P–O bond length. In the third P+3.67+ site, P+3.67+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P+3.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one P+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one P+3.67+ atom.