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Title: Materials Data on Mg3P4H48(NO15)2 by Materials Project

Abstract

Mg3P4(H4O3)10(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonium molecules and one Mg3P4(H4O3)10 framework. In the Mg3P4(H4O3)10 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.09 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bondmore » length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one P atom. In the eleventh H site, H is bonded in a single-bond geometry to one P atom. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P and three H atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms.« less

Publication Date:
Other Number(s):
mp-24303
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; Mg3P4H48(NO15)2; H-Mg-N-O-P
OSTI Identifier:
1200025
DOI:
https://doi.org/10.17188/1200025

Citation Formats

The Materials Project. Materials Data on Mg3P4H48(NO15)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200025.
The Materials Project. Materials Data on Mg3P4H48(NO15)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200025
The Materials Project. 2020. "Materials Data on Mg3P4H48(NO15)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200025. https://www.osti.gov/servlets/purl/1200025. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1200025,
title = {Materials Data on Mg3P4H48(NO15)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3P4(H4O3)10(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonium molecules and one Mg3P4(H4O3)10 framework. In the Mg3P4(H4O3)10 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.09 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one P atom. In the eleventh H site, H is bonded in a single-bond geometry to one P atom. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one P and three H atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms.},
doi = {10.17188/1200025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}