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Title: Materials Data on Ba(Mo3O5)2 by Materials Project

Abstract

BaMo6O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. There are twenty-four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.17 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–Omore » bond distances ranging from 2.00–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the fifth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.17 Å. In the sixth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.16 Å. In the seventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the ninth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the tenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the eleventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.93–2.12 Å. In the twelfth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.14 Å. In the thirteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the fifteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the seventeenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the nineteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twentieth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the twenty-first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the twenty-second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the twenty-third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twenty-fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+ and three Mo3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-624196
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba(Mo3O5)2; Ba-Mo-O
OSTI Identifier:
1278242
DOI:
10.17188/1278242

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(Mo3O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278242.
Persson, Kristin, & Project, Materials. Materials Data on Ba(Mo3O5)2 by Materials Project. United States. doi:10.17188/1278242.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(Mo3O5)2 by Materials Project". United States. doi:10.17188/1278242. https://www.osti.gov/servlets/purl/1278242. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278242,
title = {Materials Data on Ba(Mo3O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaMo6O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.38 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.40 Å. There are twenty-four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.17 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.00–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the fifth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.96–2.17 Å. In the sixth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.16 Å. In the seventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the ninth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the tenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the eleventh Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.93–2.12 Å. In the twelfth Mo3+ site, Mo3+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.92–2.14 Å. In the thirteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the fifteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the seventeenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the eighteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the nineteenth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twentieth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the twenty-first Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.19 Å. In the twenty-second Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. In the twenty-third Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twenty-fourth Mo3+ site, Mo3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.18 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+ and four Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Mo3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ba2+ and three Mo3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Mo3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Mo3+ atoms.},
doi = {10.17188/1278242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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