Materials Data on LaP3H3O10 by Materials Project

Abstract

LaP3H3O10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LaP3H3O10 sheet oriented in the (0, 1, 0) direction. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one La2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one P5+ atom.