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Title: Materials Data on Sr2CaMoO6 by Materials Project

Abstract

Sr2CaMoO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.21–2.30 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bondmore » distances ranging from 2.22–2.27 Å. 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 CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mo–O bond distances ranging from 1.91–1.97 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1179251
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; Sr2CaMoO6; Ca-Mo-O-Sr
OSTI Identifier:
1683947
DOI:
https://doi.org/10.17188/1683947

Citation Formats

The Materials Project. Materials Data on Sr2CaMoO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683947.
The Materials Project. Materials Data on Sr2CaMoO6 by Materials Project. United States. doi:https://doi.org/10.17188/1683947
The Materials Project. 2019. "Materials Data on Sr2CaMoO6 by Materials Project". United States. doi:https://doi.org/10.17188/1683947. https://www.osti.gov/servlets/purl/1683947. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1683947,
title = {Materials Data on Sr2CaMoO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaMoO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.99 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–3.08 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.21–2.30 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.22–2.27 Å. 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 CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mo–O bond distances ranging from 1.91–1.97 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ca2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ca2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Mo6+ atom.},
doi = {10.17188/1683947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}