U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCuB7O13 by Materials Project
Abstract
KCuB7O13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199109
- 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; KCuB7O13; B-Cu-K-O
- OSTI Identifier:
- 1753799
- DOI:
- https://doi.org/10.17188/1753799
Citation Formats
The Materials Project. Materials Data on KCuB7O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1753799.
The Materials Project. Materials Data on KCuB7O13 by Materials Project. United States. doi:https://doi.org/10.17188/1753799
The Materials Project. 2020.
"Materials Data on KCuB7O13 by Materials Project". United States. doi:https://doi.org/10.17188/1753799. https://www.osti.gov/servlets/purl/1753799. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753799,
title = {Materials Data on KCuB7O13 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuB7O13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent K and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.},
doi = {10.17188/1753799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}