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Title: Materials Data on Rb2Hg(BSe)9 by Materials Project

Abstract

Rb2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.94 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.61–3.34 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site,more » B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Hg1+, and one B+1.67+ atom.« less

Publication Date:
Other Number(s):
mp-541819
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; Rb2Hg(BSe)9; B-Hg-Rb-Se
OSTI Identifier:
1266104
DOI:
https://doi.org/10.17188/1266104

Citation Formats

The Materials Project. Materials Data on Rb2Hg(BSe)9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266104.
The Materials Project. Materials Data on Rb2Hg(BSe)9 by Materials Project. United States. doi:https://doi.org/10.17188/1266104
The Materials Project. 2020. "Materials Data on Rb2Hg(BSe)9 by Materials Project". United States. doi:https://doi.org/10.17188/1266104. https://www.osti.gov/servlets/purl/1266104. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266104,
title = {Materials Data on Rb2Hg(BSe)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Hg(BSe)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.94 Å. Hg1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.61–3.34 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.01 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.99 Å. In the eighth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.98 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two B+1.67+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+, one Hg1+, and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Rb1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg1+, and one B+1.67+ atom. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg1+, and one B+1.67+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Hg1+, and one B+1.67+ atom.},
doi = {10.17188/1266104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}