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Title: Materials Data on LaC4NO11 by Materials Project

Abstract

LaC3O8CO2NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two carbon dioxide molecules; two nitroxyl molecules; and one LaC3O8 ribbon oriented in the (0, 0, 1) direction. In the LaC3O8 ribbon, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.02 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in amore » single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1181174
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; LaC4NO11; C-La-N-O
OSTI Identifier:
1745965
DOI:
https://doi.org/10.17188/1745965

Citation Formats

The Materials Project. Materials Data on LaC4NO11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745965.
The Materials Project. Materials Data on LaC4NO11 by Materials Project. United States. doi:https://doi.org/10.17188/1745965
The Materials Project. 2020. "Materials Data on LaC4NO11 by Materials Project". United States. doi:https://doi.org/10.17188/1745965. https://www.osti.gov/servlets/purl/1745965. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1745965,
title = {Materials Data on LaC4NO11 by Materials Project},
author = {The Materials Project},
abstractNote = {LaC3O8CO2NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two carbon dioxide molecules; two nitroxyl molecules; and one LaC3O8 ribbon oriented in the (0, 0, 1) direction. In the LaC3O8 ribbon, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–3.02 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one O2- atom.},
doi = {10.17188/1745965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}