Materials Data on Cs2SiP4(HO7)2 by Materials Project

Abstract

Cs2SiP4(HO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.36 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There is four shorter (1.78 Å) and two longer (1.80 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.77 Å) and four longer (1.80 Å) Si–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.46 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Si4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Si4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Si4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Si4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Si4+, and one P5+ atom.