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Title: Materials Data on NaZn(H3O2)3 by Materials Project

Abstract

NaZn(H3O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaZn(H3O2)3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. There are nine 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 lengthmore » 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 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-708035
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; NaZn(H3O2)3; H-Na-O-Zn
OSTI Identifier:
1286541
DOI:
10.17188/1286541

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaZn(H3O2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286541.
Persson, Kristin, & Project, Materials. Materials Data on NaZn(H3O2)3 by Materials Project. United States. doi:10.17188/1286541.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaZn(H3O2)3 by Materials Project". United States. doi:10.17188/1286541. https://www.osti.gov/servlets/purl/1286541. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1286541,
title = {Materials Data on NaZn(H3O2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaZn(H3O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NaZn(H3O2)3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. There are nine 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1286541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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