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Title: Materials Data on CaBiNO5 by Materials Project

Abstract

CaBiO2NO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two CaBiO2NO3 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ca–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

Publication Date:
Other Number(s):
mp-1227260
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; CaBiNO5; Bi-Ca-N-O
OSTI Identifier:
1729622
DOI:
https://doi.org/10.17188/1729622

Citation Formats

The Materials Project. Materials Data on CaBiNO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729622.
The Materials Project. Materials Data on CaBiNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1729622
The Materials Project. 2020. "Materials Data on CaBiNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1729622. https://www.osti.gov/servlets/purl/1729622. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729622,
title = {Materials Data on CaBiNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBiO2NO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two CaBiO2NO3 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.40 Å) Ca–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.},
doi = {10.17188/1729622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}