DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3Li(MoO7)2 by Materials Project

Abstract

Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spreadmore » of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.« less

Publication Date:
Other Number(s):
mp-1203254
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; Na3Li(MoO7)2; Li-Mo-Na-O
OSTI Identifier:
1729391
DOI:
https://doi.org/10.17188/1729391

Citation Formats

The Materials Project. Materials Data on Na3Li(MoO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729391.
The Materials Project. Materials Data on Na3Li(MoO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729391
The Materials Project. 2020. "Materials Data on Na3Li(MoO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729391. https://www.osti.gov/servlets/purl/1729391. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1729391,
title = {Materials Data on Na3Li(MoO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.},
doi = {10.17188/1729391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}