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Title: Materials Data on Na2MgPO4F by Materials Project

Abstract

Na2Mg(PO4)F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. There are one shorter (2.39 Å) and one longer (2.70 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. There are one shorter (2.38 Å) and one longer (2.46 Å) Na–F bond lengths. Mg2+ is bonded to four O2- and two F1- atoms to form distorted MgO4F2 octahedra that share a cornercorner with one MgO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are one shorter (2.00 Å) and one longer (2.11 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tiltmore » angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Mg2+, and one P5+ atom to form distorted ONa2MgP tetrahedra that share corners with three equivalent FNa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Mg2+ atoms to form FNa4Mg2 octahedra that share corners with six equivalent ONa2MgP tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Mg2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-11165
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; Na2MgPO4F; F-Mg-Na-O-P
OSTI Identifier:
1187603
DOI:
10.17188/1187603

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2MgPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187603.
Persson, Kristin, & Project, Materials. Materials Data on Na2MgPO4F by Materials Project. United States. doi:10.17188/1187603.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2MgPO4F by Materials Project". United States. doi:10.17188/1187603. https://www.osti.gov/servlets/purl/1187603. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187603,
title = {Materials Data on Na2MgPO4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2Mg(PO4)F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. There are one shorter (2.39 Å) and one longer (2.70 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. There are one shorter (2.38 Å) and one longer (2.46 Å) Na–F bond lengths. Mg2+ is bonded to four O2- and two F1- atoms to form distorted MgO4F2 octahedra that share a cornercorner with one MgO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are one shorter (2.00 Å) and one longer (2.11 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Mg2+, and one P5+ atom to form distorted ONa2MgP tetrahedra that share corners with three equivalent FNa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Mg2+ atoms to form FNa4Mg2 octahedra that share corners with six equivalent ONa2MgP tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Mg2+ atoms.},
doi = {10.17188/1187603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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