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Title: Materials Data on K3Rb5(Mo3O10)4 by Materials Project

Abstract

Rb5K3(Mo3O10)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.21 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the second K1+ site, K1+ is bondedmore » in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. There are eleven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.46 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the seventh Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the eighth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the ninth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the eleventh Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. The O–Mo bond length is 1.76 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. The O–Mo bond length is 1.89 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224465
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; K3Rb5(Mo3O10)4; K-Mo-O-Rb
OSTI Identifier:
1679894
DOI:
https://doi.org/10.17188/1679894

Citation Formats

The Materials Project. Materials Data on K3Rb5(Mo3O10)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1679894.
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The Materials Project. Materials Data on K3Rb5(Mo3O10)4 by Materials Project. United States. doi:https://doi.org/10.17188/1679894
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The Materials Project. 2019. "Materials Data on K3Rb5(Mo3O10)4 by Materials Project". United States. doi:https://doi.org/10.17188/1679894. https://www.osti.gov/servlets/purl/1679894. Pub date:Sun Jan 13 00:00:00 EST 2019
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@article{osti_1679894,
title = {Materials Data on K3Rb5(Mo3O10)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb5K3(Mo3O10)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.60 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.21 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.20 Å. There are eleven inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.46 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.46 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the seventh Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the eighth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the ninth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the eleventh Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. The O–Mo bond length is 1.76 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one K1+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. The O–Mo bond length is 1.89 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mo6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two K1+, and one Mo6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one K1+, and one Mo6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two Mo6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two Mo6+ atoms.},
doi = {10.17188/1679894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Jan 13 00:00:00 EST 2019},
month = {Sun Jan 13 00:00:00 EST 2019}
}
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DOI: https://doi.org/10.17188/1679894
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