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Title: Materials Data on CsNa2H4Cl3O2 by Materials Project

Abstract

CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging frommore » 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 Å. 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 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. In the seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721697
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; CsNa2H4Cl3O2; Cl-Cs-H-Na-O
OSTI Identifier:
1287400
DOI:
10.17188/1287400

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsNa2H4Cl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287400.
Persson, Kristin, & Project, Materials. Materials Data on CsNa2H4Cl3O2 by Materials Project. United States. doi:10.17188/1287400.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsNa2H4Cl3O2 by Materials Project". United States. doi:10.17188/1287400. https://www.osti.gov/servlets/purl/1287400. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287400,
title = {Materials Data on CsNa2H4Cl3O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 Å. 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 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. In the seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.},
doi = {10.17188/1287400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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