Materials Data on BaBr2O11 by Materials Project
Abstract
BaO11Br2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BrO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) O–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193601
- 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; BaBr2O11; Ba-Br-O
- OSTI Identifier:
- 1747246
- DOI:
- https://doi.org/10.17188/1747246
Citation Formats
The Materials Project. Materials Data on BaBr2O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747246.
The Materials Project. Materials Data on BaBr2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1747246
The Materials Project. 2020.
"Materials Data on BaBr2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1747246. https://www.osti.gov/servlets/purl/1747246. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747246,
title = {Materials Data on BaBr2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaO11Br2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BrO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) O–O bond length. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Br is bonded to four O atoms to form BrO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.},
doi = {10.17188/1747246},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}