Title: Materials Data on CsP8(WO5)8 by Materials Project

Abstract

CsP8W8O40 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.67 Å. There are four inequivalent W+4.88+ sites. In the first W+4.88+ site, W+4.88+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the second W+4.88+ site, W+4.88+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of W–O bond distances ranging from 1.90–2.11 Å. In the third W+4.88+ site, W+4.88+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of W–O bond distances ranging from 1.83–2.10 Å. In the fourth W+4.88+ site, W+4.88+ is bonded to six O2- atomsmore » to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of W–O bond distances ranging from 1.92–2.11 Å. 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 three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+4.88+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+4.88+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+4.88+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+4.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one W+4.88+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one W+4.88+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one W+4.88+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one W+4.88+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one W+4.88+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one W+4.88+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.88+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.88+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.88+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.88+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.88+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one W+4.88+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.88+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.88+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+4.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+4.88+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1226183

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; CsP8(WO5)8; Cs-O-P-W

OSTI Identifier:

1699336

DOI:

https://doi.org/10.17188/1699336