Materials Data on Ba7(BIr)12 by Materials Project
Abstract
Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27261
- 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; Ba7(BIr)12; B-Ba-Ir
- OSTI Identifier:
- 1201460
- DOI:
- https://doi.org/10.17188/1201460
Citation Formats
The Materials Project. Materials Data on Ba7(BIr)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201460.
The Materials Project. Materials Data on Ba7(BIr)12 by Materials Project. United States. doi:https://doi.org/10.17188/1201460
The Materials Project. 2020.
"Materials Data on Ba7(BIr)12 by Materials Project". United States. doi:https://doi.org/10.17188/1201460. https://www.osti.gov/servlets/purl/1201460. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1201460,
title = {Materials Data on Ba7(BIr)12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry to four Ir and one B atom. The B–B bond length is 1.83 Å.},
doi = {10.17188/1201460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}