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Title: Materials Data on NdH2ClO2 by Materials Project

Abstract

NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

Publication Date:
Other Number(s):
mp-24124
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; NdH2ClO2; Cl-H-Nd-O
OSTI Identifier:
1199924
DOI:
https://doi.org/10.17188/1199924

Citation Formats

The Materials Project. Materials Data on NdH2ClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199924.
The Materials Project. Materials Data on NdH2ClO2 by Materials Project. United States. doi:https://doi.org/10.17188/1199924
The Materials Project. 2020. "Materials Data on NdH2ClO2 by Materials Project". United States. doi:https://doi.org/10.17188/1199924. https://www.osti.gov/servlets/purl/1199924. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199924,
title = {Materials Data on NdH2ClO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.},
doi = {10.17188/1199924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}