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Title: Materials Data on Zn3P6H6O19 by Materials Project

Abstract

(ZnP2(HO3)2)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six water molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bondmore » geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and 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 distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1198871
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; Zn3P6H6O19; H-O-P-Zn
OSTI Identifier:
1652638
DOI:
https://doi.org/10.17188/1652638

Citation Formats

The Materials Project. Materials Data on Zn3P6H6O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652638.
The Materials Project. Materials Data on Zn3P6H6O19 by Materials Project. United States. doi:https://doi.org/10.17188/1652638
The Materials Project. 2020. "Materials Data on Zn3P6H6O19 by Materials Project". United States. doi:https://doi.org/10.17188/1652638. https://www.osti.gov/servlets/purl/1652638. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1652638,
title = {Materials Data on Zn3P6H6O19 by Materials Project},
author = {The Materials Project},
abstractNote = {(ZnP2(HO3)2)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six water molecules and one ZnP2(HO3)2 framework. In the ZnP2(HO3)2 framework, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and 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 distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.},
doi = {10.17188/1652638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}