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Title: Materials Data on Na2Te2H4O7 by Materials Project

Abstract

Na2H4Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. There are four 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. 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. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distortedmore » see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.50 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Te4+ atoms to form distorted edge-sharing ONa2Te2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh 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-720921
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; Na2Te2H4O7; H-Na-O-Te
OSTI Identifier:
1287261
DOI:
10.17188/1287261

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2Te2H4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287261.
Persson, Kristin, & Project, Materials. Materials Data on Na2Te2H4O7 by Materials Project. United States. doi:10.17188/1287261.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2Te2H4O7 by Materials Project". United States. doi:10.17188/1287261. https://www.osti.gov/servlets/purl/1287261. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287261,
title = {Materials Data on Na2Te2H4O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2H4Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. There are four 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. 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. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.50 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Te4+ atoms to form distorted edge-sharing ONa2Te2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1287261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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