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Title: Materials Data on ZnP2C2(N3O4)2 by Materials Project

Abstract

Zn(PO4)2(CN3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight guanidine molecules and one Zn(PO4)2 framework. In the Zn(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight 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 single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometrymore » to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1203922
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; ZnP2C2(N3O4)2; C-N-O-P-Zn
OSTI Identifier:
1680165
DOI:
https://doi.org/10.17188/1680165

Citation Formats

The Materials Project. Materials Data on ZnP2C2(N3O4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680165.
The Materials Project. Materials Data on ZnP2C2(N3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680165
The Materials Project. 2019. "Materials Data on ZnP2C2(N3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680165. https://www.osti.gov/servlets/purl/1680165. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680165,
title = {Materials Data on ZnP2C2(N3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn(PO4)2(CN3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight guanidine molecules and one Zn(PO4)2 framework. In the Zn(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight 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 single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1680165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}