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Title: Materials Data on CdPH6NO5 by Materials Project

Abstract

CdPH2O5NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two CdPH2O5 sheets oriented in the (0, 0, 1) direction. In each CdPH2O5 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2-more » site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505364
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; CdPH6NO5; Cd-H-N-O-P
OSTI Identifier:
1262508
DOI:
10.17188/1262508

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CdPH6NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262508.
Persson, Kristin, & Project, Materials. Materials Data on CdPH6NO5 by Materials Project. United States. doi:10.17188/1262508.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CdPH6NO5 by Materials Project". United States. doi:10.17188/1262508. https://www.osti.gov/servlets/purl/1262508. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262508,
title = {Materials Data on CdPH6NO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CdPH2O5NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two CdPH2O5 sheets oriented in the (0, 0, 1) direction. In each CdPH2O5 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.},
doi = {10.17188/1262508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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