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Title: Materials Data on Rb8Nb6H28O33 by Materials Project

Abstract

Rb8Nb6H28O33 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Rb–H bond distances ranging from 2.98–3.17 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinatemore » geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.41 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in an octahedral geometry to six Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Nb5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1196502
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; Rb8Nb6H28O33; H-Nb-O-Rb
OSTI Identifier:
1685909
DOI:
https://doi.org/10.17188/1685909

Citation Formats

The Materials Project. Materials Data on Rb8Nb6H28O33 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685909.
The Materials Project. Materials Data on Rb8Nb6H28O33 by Materials Project. United States. doi:https://doi.org/10.17188/1685909
The Materials Project. 2019. "Materials Data on Rb8Nb6H28O33 by Materials Project". United States. doi:https://doi.org/10.17188/1685909. https://www.osti.gov/servlets/purl/1685909. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685909,
title = {Materials Data on Rb8Nb6H28O33 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb8Nb6H28O33 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Rb–H bond distances ranging from 2.98–3.17 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.04 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.34 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.41 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in an octahedral geometry to six Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Nb5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.},
doi = {10.17188/1685909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}