DOI: 10.17188/1350901
title: Materials Data on Cs2Li2B2P4O15 by Materials Project

description: Cs2Li2B2P4O15 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.65 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.48 Å) B–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 a cornercorner with one LiO4 tetrahedra and corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Li1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Li1+, and one P5+ atom.