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Title: Materials Data on GdH12(ClO2)3 by Materials Project

Abstract

(GdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two GdH12(O3Cl)2 clusters. In each GdH12(O3Cl)2 cluster, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.43 Å. Both Gd–Cl bond lengths are 2.83 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Gd3+ atom.« less

Publication Date:
Other Number(s):
mp-23989
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; GdH12(ClO2)3; Cl-Gd-H-O
OSTI Identifier:
1199847
DOI:
https://doi.org/10.17188/1199847

Citation Formats

The Materials Project. Materials Data on GdH12(ClO2)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1199847.
The Materials Project. Materials Data on GdH12(ClO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199847
The Materials Project. 2017. "Materials Data on GdH12(ClO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199847. https://www.osti.gov/servlets/purl/1199847. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1199847,
title = {Materials Data on GdH12(ClO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(GdH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two GdH12(O3Cl)2 clusters. In each GdH12(O3Cl)2 cluster, Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.43 Å. Both Gd–Cl bond lengths are 2.83 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Gd3+ atom.},
doi = {10.17188/1199847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}