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Title: Materials Data on Mg3(PO4)2 by Materials Project

Abstract

Mg3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nemalite molecules and one Mg5(P2O7)2 sheet oriented in the (0, -1, 1) direction. In the Mg5(P2O7)2 sheet, there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (2.15 Å) Mg–O bond length. In the fifth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in amore » 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.43 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.25–1.64 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.83 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-554171
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; Mg3(PO4)2; Mg-O-P
OSTI Identifier:
1267777
DOI:
10.17188/1267777

Citation Formats

The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1267777.
The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project. United States. doi:10.17188/1267777.
The Materials Project. 2014. "Materials Data on Mg3(PO4)2 by Materials Project". United States. doi:10.17188/1267777. https://www.osti.gov/servlets/purl/1267777. Pub date:Thu Mar 06 00:00:00 EST 2014
@article{osti_1267777,
title = {Materials Data on Mg3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nemalite molecules and one Mg5(P2O7)2 sheet oriented in the (0, -1, 1) direction. In the Mg5(P2O7)2 sheet, there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (2.15 Å) Mg–O bond length. In the fifth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–2.43 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.25–1.64 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.27–1.83 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.31–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mg2+ and one P5+ atom.},
doi = {10.17188/1267777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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