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Title: Materials Data on Na3Mg2(MoO4)3 by Materials Project

Abstract

Na3Mg2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.87 Å) and two longer (1.88 Å) Mo–O bond length. In the second Mo+5.67+ site,more » Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one Mo+5.67+ atom to form a mixture of distorted corner and edge-sharing ONa2MgMo trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1210518
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; Na3Mg2(MoO4)3; Mg-Mo-Na-O
OSTI Identifier:
1664103
DOI:
https://doi.org/10.17188/1664103

Citation Formats

The Materials Project. Materials Data on Na3Mg2(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664103.
The Materials Project. Materials Data on Na3Mg2(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1664103
The Materials Project. 2020. "Materials Data on Na3Mg2(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1664103. https://www.osti.gov/servlets/purl/1664103. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1664103,
title = {Materials Data on Na3Mg2(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Mg2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.87 Å) and two longer (1.88 Å) Mo–O bond length. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one Mo+5.67+ atom to form a mixture of distorted corner and edge-sharing ONa2MgMo trigonal pyramids.},
doi = {10.17188/1664103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}