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Title: Materials Data on GdH22C7NCl2O9 by Materials Project

Abstract

(GdC2H8O8Cl)2(HOC2H4N(CH3)3)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four choline molecules; four hydrochloric acid molecules; and two GdC2H8O8Cl ribbons oriented in the (0, 0, 1) direction. In each GdC2H8O8Cl ribbon, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. The Gd–Cl bond length is 2.79 Å. There are two inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a distorted 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. In the second C+0.29- site, C+0.29- is bonded in a distorted 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 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+more » 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 1.00 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 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. Cl1- is bonded in a distorted single-bond geometry to one Gd3+ atom.« less

Publication Date:
Other Number(s):
mp-1196098
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; GdH22C7NCl2O9; C-Cl-Gd-H-N-O
OSTI Identifier:
1652534
DOI:
https://doi.org/10.17188/1652534

Citation Formats

The Materials Project. Materials Data on GdH22C7NCl2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652534.
The Materials Project. Materials Data on GdH22C7NCl2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1652534
The Materials Project. 2019. "Materials Data on GdH22C7NCl2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1652534. https://www.osti.gov/servlets/purl/1652534. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652534,
title = {Materials Data on GdH22C7NCl2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(GdC2H8O8Cl)2(HOC2H4N(CH3)3)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four choline molecules; four hydrochloric acid molecules; and two GdC2H8O8Cl ribbons oriented in the (0, 0, 1) direction. In each GdC2H8O8Cl ribbon, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. The Gd–Cl bond length is 2.79 Å. There are two inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a distorted 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. In the second C+0.29- site, C+0.29- is bonded in a distorted 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 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 1.00 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 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eighth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C+0.29- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C+0.29- atom. Cl1- is bonded in a distorted single-bond geometry to one Gd3+ atom.},
doi = {10.17188/1652534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}