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Title: Materials Data on Na3LiMo2(H6O7)2 by Materials Project

Abstract

Na3LiMo2(H6O7)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.94 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.79 Å) and threemore » longer (1.81 Å) Mo–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Li1+, and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735483
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; Na3LiMo2(H6O7)2; H-Li-Mo-Na-O
OSTI Identifier:
1287791
DOI:
10.17188/1287791

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3LiMo2(H6O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287791.
Persson, Kristin, & Project, Materials. Materials Data on Na3LiMo2(H6O7)2 by Materials Project. United States. doi:10.17188/1287791.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3LiMo2(H6O7)2 by Materials Project". United States. doi:10.17188/1287791. https://www.osti.gov/servlets/purl/1287791. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287791,
title = {Materials Data on Na3LiMo2(H6O7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3LiMo2(H6O7)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.94 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.79 Å) and three longer (1.81 Å) Mo–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Li1+, and two H1+ atoms.},
doi = {10.17188/1287791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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