Materials Data on CaP4(HO6)2 by Materials Project

Abstract

CaP4(HO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.