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Title: Materials Data on CsAg(BH)10 by Materials Project

Abstract

CsAg(BH)10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to thirteen H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.22–3.41 Å. Ag1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.14–2.40 Å. There are seven inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+more » atom. The B–H bond length is 1.20 Å. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+, two equivalent Ag1+, and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699468
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; CsAg(BH)10; Ag-B-Cs-H
OSTI Identifier:
1285512
DOI:
https://doi.org/10.17188/1285512

Citation Formats

The Materials Project. Materials Data on CsAg(BH)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285512.
The Materials Project. Materials Data on CsAg(BH)10 by Materials Project. United States. doi:https://doi.org/10.17188/1285512
The Materials Project. 2020. "Materials Data on CsAg(BH)10 by Materials Project". United States. doi:https://doi.org/10.17188/1285512. https://www.osti.gov/servlets/purl/1285512. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285512,
title = {Materials Data on CsAg(BH)10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAg(BH)10 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to thirteen H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.22–3.41 Å. Ag1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.14–2.40 Å. There are seven inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the second B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the fifth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the seventh B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+, two equivalent Ag1+, and one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+, one Ag1+, and one B+1.20- atom.},
doi = {10.17188/1285512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}