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Title: Materials Data on Zn3P2(H2O3)4 by Materials Project

Abstract

Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 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 0.98 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+more » 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 O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms.« less

Publication Date:
Other Number(s):
mp-706444
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; Zn3P2(H2O3)4; H-O-P-Zn
OSTI Identifier:
1286184
DOI:
https://doi.org/10.17188/1286184

Citation Formats

The Materials Project. Materials Data on Zn3P2(H2O3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286184.
The Materials Project. Materials Data on Zn3P2(H2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286184
The Materials Project. 2020. "Materials Data on Zn3P2(H2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286184. https://www.osti.gov/servlets/purl/1286184. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286184,
title = {Materials Data on Zn3P2(H2O3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 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 0.98 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 O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two equivalent H1+ atoms.},
doi = {10.17188/1286184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}