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Title: Materials Data on ZnP4H16(NO8)2 by Materials Project

Abstract

ZnP4(HO2)8(NH4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonium molecules and one ZnP4(HO2)8 sheet oriented in the (0, 0, 1) direction. In the ZnP4(HO2)8 sheet, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 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 a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four 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 0.99 Å. In themore » second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted 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 two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ 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 distorted bent 120 degrees geometry to one P5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-24267
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; ZnP4H16(NO8)2; H-N-O-P-Zn
OSTI Identifier:
1200002
DOI:
https://doi.org/10.17188/1200002

Citation Formats

The Materials Project. Materials Data on ZnP4H16(NO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200002.
The Materials Project. Materials Data on ZnP4H16(NO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200002
The Materials Project. 2020. "Materials Data on ZnP4H16(NO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200002. https://www.osti.gov/servlets/purl/1200002. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1200002,
title = {Materials Data on ZnP4H16(NO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnP4(HO2)8(NH4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonium molecules and one ZnP4(HO2)8 sheet oriented in the (0, 0, 1) direction. In the ZnP4(HO2)8 sheet, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 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 a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted 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 two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ 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 distorted bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1200002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}