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Title: Materials Data on Zn4P3H10C2NO13 by Materials Project

Abstract

Zn4P3H2O13CH3CH3NH2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules, four methylammonium molecules, and one Zn4P3H2O13 framework. In the Zn4P3H2O13 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.02 Å) Zn–O bond length. In the third 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 PO4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.02 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. Theremore » are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two 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 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two 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 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 Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-736581
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; Zn4P3H10C2NO13; C-H-N-O-P-Zn
OSTI Identifier:
1287863
DOI:
10.17188/1287863

Citation Formats

The Materials Project. Materials Data on Zn4P3H10C2NO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287863.
The Materials Project. Materials Data on Zn4P3H10C2NO13 by Materials Project. United States. doi:10.17188/1287863.
The Materials Project. 2020. "Materials Data on Zn4P3H10C2NO13 by Materials Project". United States. doi:10.17188/1287863. https://www.osti.gov/servlets/purl/1287863. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287863,
title = {Materials Data on Zn4P3H10C2NO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn4P3H2O13CH3CH3NH2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four methane molecules, four methylammonium molecules, and one Zn4P3H2O13 framework. In the Zn4P3H2O13 framework, there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.02 Å) Zn–O bond length. In the third 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 PO4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.02 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two 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 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two 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 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 Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1287863},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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