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Title: Materials Data on Na3CuPHClO5 by Materials Project

Abstract

Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) Na–Cl bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.12 Å) Cu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.66 Å) P–O bond length. H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.98 Å.more » There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and two equivalent Cu2+ atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.« less

Publication Date:
Other Number(s):
mp-1203696
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; Na3CuPHClO5; Cl-Cu-H-Na-O-P
OSTI Identifier:
1655994
DOI:
https://doi.org/10.17188/1655994

Citation Formats

The Materials Project. Materials Data on Na3CuPHClO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655994.
The Materials Project. Materials Data on Na3CuPHClO5 by Materials Project. United States. doi:https://doi.org/10.17188/1655994
The Materials Project. 2019. "Materials Data on Na3CuPHClO5 by Materials Project". United States. doi:https://doi.org/10.17188/1655994. https://www.osti.gov/servlets/purl/1655994. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655994,
title = {Materials Data on Na3CuPHClO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) Na–Cl bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.12 Å) Cu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.66 Å) P–O bond length. H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and two equivalent Cu2+ atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.},
doi = {10.17188/1655994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}