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Title: Materials Data on NdC3O10 by Materials Project

Abstract

Nd(CO3)2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; four hydrogen peroxide molecules; and one Nd(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Nd(CO3)2 sheet, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.41 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and onemore » C atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd, one C, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Nd and one C atom.« less

Publication Date:
Other Number(s):
mp-1180367
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; NdC3O10; C-Nd-O
OSTI Identifier:
1746748
DOI:
https://doi.org/10.17188/1746748

Citation Formats

The Materials Project. Materials Data on NdC3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746748.
The Materials Project. Materials Data on NdC3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1746748
The Materials Project. 2020. "Materials Data on NdC3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1746748. https://www.osti.gov/servlets/purl/1746748. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746748,
title = {Materials Data on NdC3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd(CO3)2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; four hydrogen peroxide molecules; and one Nd(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Nd(CO3)2 sheet, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.41 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one C atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd, one C, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Nd and one C atom.},
doi = {10.17188/1746748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}