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Title: Materials Data on NdH3(CO2)3 by Materials Project

Abstract

Nd(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C2+ atom.

Publication Date:
Other Number(s):
mp-23837
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; NdH3(CO2)3; C-H-Nd-O
OSTI Identifier:
1199754
DOI:
https://doi.org/10.17188/1199754

Citation Formats

The Materials Project. Materials Data on NdH3(CO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199754.
The Materials Project. Materials Data on NdH3(CO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199754
The Materials Project. 2020. "Materials Data on NdH3(CO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199754. https://www.osti.gov/servlets/purl/1199754. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199754,
title = {Materials Data on NdH3(CO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C2+ atom.},
doi = {10.17188/1199754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}