Materials Data on Zr2HBr2 by Materials Project
Abstract
Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-642803
- 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; Zr2HBr2; Br-H-Zr
- OSTI Identifier:
- 1280167
- DOI:
- https://doi.org/10.17188/1280167
Citation Formats
The Materials Project. Materials Data on Zr2HBr2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280167.
The Materials Project. Materials Data on Zr2HBr2 by Materials Project. United States. doi:https://doi.org/10.17188/1280167
The Materials Project. 2020.
"Materials Data on Zr2HBr2 by Materials Project". United States. doi:https://doi.org/10.17188/1280167. https://www.osti.gov/servlets/purl/1280167. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280167,
title = {Materials Data on Zr2HBr2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.},
doi = {10.17188/1280167},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}