skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ca2B5Os3 by Materials Project

Abstract

Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, fourmore » Os+0.33-, and one B+0.60- atom.« less

Publication Date:
Other Number(s):
mp-542455
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; Ca2B5Os3; B-Ca-Os
OSTI Identifier:
1266537
DOI:
https://doi.org/10.17188/1266537

Citation Formats

The Materials Project. Materials Data on Ca2B5Os3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266537.
The Materials Project. Materials Data on Ca2B5Os3 by Materials Project. United States. doi:https://doi.org/10.17188/1266537
The Materials Project. 2020. "Materials Data on Ca2B5Os3 by Materials Project". United States. doi:https://doi.org/10.17188/1266537. https://www.osti.gov/servlets/purl/1266537. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266537,
title = {Materials Data on Ca2B5Os3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Os3B5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to two equivalent Os+0.33- and seven B+0.60- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) Ca–Os bond lengths. There are a spread of Ca–B bond distances ranging from 2.70–3.20 Å. There are two inequivalent Os+0.33- sites. In the first Os+0.33- site, Os+0.33- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and six B+0.60- atoms. There are a spread of Os–B bond distances ranging from 2.18–2.25 Å. In the second Os+0.33- site, Os+0.33- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There are a spread of Os–B bond distances ranging from 1.96–2.27 Å. There are three inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded to four equivalent Ca2+ and two equivalent Os+0.33- atoms to form edge-sharing BCa4Os2 octahedra. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Ca2+, three Os+0.33-, and two B+0.60- atoms. There is one shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. In the third B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to three equivalent Ca2+, four Os+0.33-, and one B+0.60- atom.},
doi = {10.17188/1266537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}