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Title: Materials Data on ZrCd2H12(O3F4)2 by Materials Project

Abstract

ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 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 1.00 Å. In the second 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 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 geometrymore » 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-707940
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrCd2H12(O3F4)2; Cd-F-H-O-Zr
OSTI Identifier:
1286518
DOI:
https://doi.org/10.17188/1286518

Citation Formats

The Materials Project. Materials Data on ZrCd2H12(O3F4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286518.
The Materials Project. Materials Data on ZrCd2H12(O3F4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286518
The Materials Project. 2020. "Materials Data on ZrCd2H12(O3F4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286518. https://www.osti.gov/servlets/purl/1286518. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286518,
title = {Materials Data on ZrCd2H12(O3F4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 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 1.00 Å. In the second 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 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 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cd2+ atoms.},
doi = {10.17188/1286518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}