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Title: Materials Data on CdP2(H4O5)2 by Materials Project

Abstract

CdP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197015
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CdP2(H4O5)2; Cd-H-O-P
OSTI Identifier:
1718638
DOI:
https://doi.org/10.17188/1718638

Citation Formats

The Materials Project. Materials Data on CdP2(H4O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718638.
The Materials Project. Materials Data on CdP2(H4O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718638
The Materials Project. 2020. "Materials Data on CdP2(H4O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718638. https://www.osti.gov/servlets/purl/1718638. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718638,
title = {Materials Data on CdP2(H4O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1718638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}