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Title: Materials Data on Cd2Cu2P2H5SO12 by Materials Project

Abstract

Cu2Cd2P2H5SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu+1.50+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.15 Å. There is two shorter (1.91 Å) and one longer (2.07 Å) Cu–O bond length. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.18–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 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 bent 120 degrees geometry tomore » one Cu+1.50+ and one H1+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1215104
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; Cd2Cu2P2H5SO12; Cd-Cu-H-O-P-S
OSTI Identifier:
1707373
DOI:
https://doi.org/10.17188/1707373

Citation Formats

The Materials Project. Materials Data on Cd2Cu2P2H5SO12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707373.
The Materials Project. Materials Data on Cd2Cu2P2H5SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1707373
The Materials Project. 2019. "Materials Data on Cd2Cu2P2H5SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1707373. https://www.osti.gov/servlets/purl/1707373. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707373,
title = {Materials Data on Cd2Cu2P2H5SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Cd2P2H5SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu+1.50+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.15 Å. There is two shorter (1.91 Å) and one longer (2.07 Å) Cu–O bond length. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.18–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.76 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 bent 120 degrees geometry to one Cu+1.50+ and one H1+ atom. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+1.50+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S2+ atom.},
doi = {10.17188/1707373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}