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Title: Materials Data on ZnP2H14C2(NO)6 by Materials Project

Abstract

ZnP2(HO3)2(CN3H6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen guanidinium molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PHO3 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-757310
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; ZnP2H14C2(NO)6; C-H-N-O-P-Zn
OSTI Identifier:
1290766
DOI:
https://doi.org/10.17188/1290766

Citation Formats

The Materials Project. Materials Data on ZnP2H14C2(NO)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290766.
The Materials Project. Materials Data on ZnP2H14C2(NO)6 by Materials Project. United States. doi:https://doi.org/10.17188/1290766
The Materials Project. 2020. "Materials Data on ZnP2H14C2(NO)6 by Materials Project". United States. doi:https://doi.org/10.17188/1290766. https://www.osti.gov/servlets/purl/1290766. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290766,
title = {Materials Data on ZnP2H14C2(NO)6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnP2(HO3)2(CN3H6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen guanidinium molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PHO3 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1290766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}