Title: Materials Data on Sr10Mg5Mo3(WO15)2 by Materials Project

Abstract

Sr10Mg5Mo3(WO15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.10 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to formmore » distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one WO6 octahedra, corners with five MoO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five equivalent WO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are five shorter (2.08 Å) and one longer (2.09 Å) Mg–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is five shorter (1.95 Å) and one longer (1.96 Å) W–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There is one shorter (1.94 Å) and five longer (1.95 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MgO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. All Mo–O bond lengths are 1.95 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mg2+, and one Mo6+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Jul 15 00:00:00 EDT 2020

Other Number(s):

mp-1218906

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; Sr10Mg5Mo3(WO15)2; Mg-Mo-O-Sr-W

OSTI Identifier:

1654110

DOI:

https://doi.org/10.17188/1654110