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Title: Materials Data on CdP2H10(NO4)2 by Materials Project

Abstract

CdP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CdP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the CdP2N2H8O7 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bondmore » length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197983
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; CdP2H10(NO4)2; Cd-H-N-O-P
OSTI Identifier:
1731849
DOI:
https://doi.org/10.17188/1731849

Citation Formats

The Materials Project. Materials Data on CdP2H10(NO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731849.
The Materials Project. Materials Data on CdP2H10(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731849
The Materials Project. 2019. "Materials Data on CdP2H10(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731849. https://www.osti.gov/servlets/purl/1731849. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731849,
title = {Materials Data on CdP2H10(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CdP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the CdP2N2H8O7 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.},
doi = {10.17188/1731849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}