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Title: Materials Data on Zn2P2H12O11 by Materials Project

Abstract

(ZnP(HO)5)2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ZnP(HO)5 framework. In the ZnP(HO)5 framework, there are three 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 PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.67+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P–H bond length is 1.42 Å. There are a spread of P–Omore » bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to one H+0.67+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. 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. There are ten inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. 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 trigonal planar geometry to one Zn2+, one P5+, and one H+0.67+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696085
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; Zn2P2H12O11; H-O-P-Zn
OSTI Identifier:
1284946
DOI:
10.17188/1284946

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2P2H12O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284946.
Persson, Kristin, & Project, Materials. Materials Data on Zn2P2H12O11 by Materials Project. United States. doi:10.17188/1284946.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2P2H12O11 by Materials Project". United States. doi:10.17188/1284946. https://www.osti.gov/servlets/purl/1284946. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284946,
title = {Materials Data on Zn2P2H12O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(ZnP(HO)5)2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one ZnP(HO)5 framework. In the ZnP(HO)5 framework, there are three 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 PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.67+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to one H+0.67+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. 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. There are ten inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom. 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 trigonal planar geometry to one Zn2+, one P5+, and one H+0.67+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1284946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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