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Title: Materials Data on Na2Cu3H8(SeO4)4 by Materials Project

Abstract

Na2Cu3H8(SeO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. In the second Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.35 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 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is onemore » shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1199324
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; Na2Cu3H8(SeO4)4; Cu-H-Na-O-Se
OSTI Identifier:
1727467
DOI:
10.17188/1727467

Citation Formats

The Materials Project. Materials Data on Na2Cu3H8(SeO4)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727467.
The Materials Project. Materials Data on Na2Cu3H8(SeO4)4 by Materials Project. United States. doi:10.17188/1727467.
The Materials Project. 2019. "Materials Data on Na2Cu3H8(SeO4)4 by Materials Project". United States. doi:10.17188/1727467. https://www.osti.gov/servlets/purl/1727467. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727467,
title = {Materials Data on Na2Cu3H8(SeO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Cu3H8(SeO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. In the second Cu2+ site, Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.35 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 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 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth 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. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Cu2+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing ONa2CuSe trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.},
doi = {10.17188/1727467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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