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Title: Materials Data on La4Mo7O27 by Materials Project

Abstract

La4Mo7O27 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.68 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. There are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bondedmore » to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.10 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one La3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-647867
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; La4Mo7O27; La-Mo-O
OSTI Identifier:
1280781
DOI:
https://doi.org/10.17188/1280781

Citation Formats

The Materials Project. Materials Data on La4Mo7O27 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280781.
The Materials Project. Materials Data on La4Mo7O27 by Materials Project. United States. doi:https://doi.org/10.17188/1280781
The Materials Project. 2017. "Materials Data on La4Mo7O27 by Materials Project". United States. doi:https://doi.org/10.17188/1280781. https://www.osti.gov/servlets/purl/1280781. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1280781,
title = {Materials Data on La4Mo7O27 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Mo7O27 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.91 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.68 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. There are seven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.10 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one La3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom.},
doi = {10.17188/1280781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}