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Title: Materials Data on Cr2(MoO4)3 by Materials Project

Abstract

Cr2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There is two shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. All Mo–O bond lengths are 1.79 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2-more » atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704707
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; Cr2(MoO4)3; Cr-Mo-O
OSTI Identifier:
1285763
DOI:
https://doi.org/10.17188/1285763

Citation Formats

The Materials Project. Materials Data on Cr2(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285763.
The Materials Project. Materials Data on Cr2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285763
The Materials Project. 2020. "Materials Data on Cr2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285763. https://www.osti.gov/servlets/purl/1285763. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285763,
title = {Materials Data on Cr2(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2(MoO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There is two shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. All Mo–O bond lengths are 1.79 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr3+ atom.},
doi = {10.17188/1285763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}