U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KZnBr3O2 by Materials Project
Abstract
KZnO2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KZnO2Br3 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. There are one shorter (2.72 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.22–3.64 Å. Zn is bonded to two equivalent O and two Br atoms to form distorted edge-sharing ZnBr2O2 tetrahedra. There are one shorter (2.05 Å) and one longer (2.08 Å) Zn–O bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Zn–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Br atom. The O–Br bond length is 1.80 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.72 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one K and one Zn atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-1193013
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-K-O-Zn; KZnBr3O2; crystal structure
- OSTI Identifier:
- 1682166
- DOI:
- https://doi.org/10.17188/1682166
Citation Formats
Materials Data on KZnBr3O2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682166.
Materials Data on KZnBr3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1682166
2020.
"Materials Data on KZnBr3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1682166. https://www.osti.gov/servlets/purl/1682166. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682166,
title = {Materials Data on KZnBr3O2 by Materials Project},
abstractNote = {KZnO2Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KZnO2Br3 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. There are one shorter (2.72 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.22–3.64 Å. Zn is bonded to two equivalent O and two Br atoms to form distorted edge-sharing ZnBr2O2 tetrahedra. There are one shorter (2.05 Å) and one longer (2.08 Å) Zn–O bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Zn–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Br atom. The O–Br bond length is 1.80 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.72 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one K and one Zn atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the third Br site, Br is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1682166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}