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Title: Materials Data on KBa4Au(CO)4 by Materials Project

Abstract

KBa4Au(CO)4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two KBa4Au(CO)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a square co-planar geometry to two equivalent C and four equivalent O2- atoms. Both K–C bond lengths are 2.97 Å. All K–O bond lengths are 2.36 Å. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one K1+ and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a single-bond geometry to one C atom. O2- is bonded to one K1+, four equivalent Ba2+, and one Au1- atom to form a mixture of distorted edge, face, and corner-sharing OKBa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-557602
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KBa4Au(CO)4; Au-Ba-C-K-O
OSTI Identifier:
1269918
DOI:
10.17188/1269918

Citation Formats

The Materials Project. Materials Data on KBa4Au(CO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269918.
The Materials Project. Materials Data on KBa4Au(CO)4 by Materials Project. United States. doi:10.17188/1269918.
The Materials Project. 2020. "Materials Data on KBa4Au(CO)4 by Materials Project". United States. doi:10.17188/1269918. https://www.osti.gov/servlets/purl/1269918. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269918,
title = {Materials Data on KBa4Au(CO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBa4Au(CO)4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two KBa4Au(CO)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a square co-planar geometry to two equivalent C and four equivalent O2- atoms. Both K–C bond lengths are 2.97 Å. All K–O bond lengths are 2.36 Å. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one K1+ and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a single-bond geometry to one C atom. O2- is bonded to one K1+, four equivalent Ba2+, and one Au1- atom to form a mixture of distorted edge, face, and corner-sharing OKBa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1269918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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