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Title: Materials Data on Na2CaC2O3 by Materials Project

Abstract

Na2CaCO3C crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four methane molecules and two Na2CaCO3 sheets oriented in the (0, 0, 1) direction. In each Na2CaCO3 sheet, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. Ca2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.59 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom to form distorted corner-sharing ONa2Ca2C trigonal bipyramids.

Publication Date:
Other Number(s):
mp-1105382
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; Na2CaC2O3; C-Ca-Na-O
OSTI Identifier:
1752704
DOI:
https://doi.org/10.17188/1752704

Citation Formats

The Materials Project. Materials Data on Na2CaC2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752704.
The Materials Project. Materials Data on Na2CaC2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1752704
The Materials Project. 2020. "Materials Data on Na2CaC2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1752704. https://www.osti.gov/servlets/purl/1752704. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1752704,
title = {Materials Data on Na2CaC2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CaCO3C crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four methane molecules and two Na2CaCO3 sheets oriented in the (0, 0, 1) direction. In each Na2CaCO3 sheet, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. Ca2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.59 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom to form distorted corner-sharing ONa2Ca2C trigonal bipyramids.},
doi = {10.17188/1752704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}