Title: Materials Data on Sr10Cu5Mo(W2O15)2 by Materials Project

Abstract

Sr10MoCu5(W2O15)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent SrO8 cuboctahedra, edges with five SrO8 cuboctahedra, edges with four WO6 octahedra, and edges with four CuO6 octahedra. There are four shorter (2.66 Å) and four longer (2.76 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 cuboctahedra that share corners with four equivalent SrO8 cuboctahedra, edges with six SrO8 cuboctahedra, edges with four equivalent WO6 octahedra, and edges with four equivalent CuO6 octahedra. There are four shorter (2.66 Å) and four longer (2.76 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CuO6 octahedra and edges with four equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles rangemore » from 0–20°. There is five shorter (1.95 Å) and one longer (1.96 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CuO6 octahedra and edges with eight SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There is five shorter (1.95 Å) and one longer (1.96 Å) W–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. All Mo–O bond lengths are 1.95 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five WO6 octahedra, and edges with four equivalent SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.01 Å) and two longer (2.30 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and edges with eight SrO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.01 Å) and two longer (2.30 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are four shorter (2.01 Å) and two longer (2.30 Å) Cu–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form distorted OSr4CuW octahedra that share corners with six OSr4CuW octahedra and edges with four equivalent OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuMo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mo6+, and one Cu2+ atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1218927

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; Sr10Cu5Mo(W2O15)2; Cu-Mo-O-Sr-W

OSTI Identifier:

1733218

DOI:

https://doi.org/10.17188/1733218