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Title: Materials Data on NaH4ClO6 by Materials Project

Abstract

NaH4O6Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaH4O6Cl sheets oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent ClO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Clmore » atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.« less

Authors:
Publication Date:
Other Number(s):
mp-1196288
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; NaH4ClO6; Cl-H-Na-O
OSTI Identifier:
1696168
DOI:
https://doi.org/10.17188/1696168

Citation Formats

The Materials Project. Materials Data on NaH4ClO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696168.
The Materials Project. Materials Data on NaH4ClO6 by Materials Project. United States. doi:https://doi.org/10.17188/1696168
The Materials Project. 2019. "Materials Data on NaH4ClO6 by Materials Project". United States. doi:https://doi.org/10.17188/1696168. https://www.osti.gov/servlets/purl/1696168. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1696168,
title = {Materials Data on NaH4ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaH4O6Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaH4O6Cl sheets oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent ClO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.},
doi = {10.17188/1696168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}