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Title: Materials Data on CaBi2(CO)2 by Materials Project

Abstract

CaC2(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiO sheets oriented in the (0, 0, 1) direction and two CaC2 sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In each CaC2 sheet, Ca2+ is bonded to eight equivalent C2- atoms to form a mixture of edge and face-sharing CaC8 hexagonal bipyramids. All Ca–C bond lengths are 2.74 Å. C2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C2- atom. The C–C bond length is 1.29 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696904
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; CaBi2(CO)2; Bi-C-Ca-O
OSTI Identifier:
1285065
DOI:
10.17188/1285065

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaBi2(CO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285065.
Persson, Kristin, & Project, Materials. Materials Data on CaBi2(CO)2 by Materials Project. United States. doi:10.17188/1285065.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaBi2(CO)2 by Materials Project". United States. doi:10.17188/1285065. https://www.osti.gov/servlets/purl/1285065. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1285065,
title = {Materials Data on CaBi2(CO)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaC2(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiO sheets oriented in the (0, 0, 1) direction and two CaC2 sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In each CaC2 sheet, Ca2+ is bonded to eight equivalent C2- atoms to form a mixture of edge and face-sharing CaC8 hexagonal bipyramids. All Ca–C bond lengths are 2.74 Å. C2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C2- atom. The C–C bond length is 1.29 Å.},
doi = {10.17188/1285065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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