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Title: Materials Data on NaIn(MoO4)2 by Materials Project

Abstract

NaIn(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.31–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. There are four 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. Theremore » are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-651301
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; NaIn(MoO4)2; In-Mo-Na-O
OSTI Identifier:
1281055
DOI:
10.17188/1281055

Citation Formats

The Materials Project. Materials Data on NaIn(MoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281055.
The Materials Project. Materials Data on NaIn(MoO4)2 by Materials Project. United States. doi:10.17188/1281055.
The Materials Project. 2020. "Materials Data on NaIn(MoO4)2 by Materials Project". United States. doi:10.17188/1281055. https://www.osti.gov/servlets/purl/1281055. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281055,
title = {Materials Data on NaIn(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaIn(MoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.31–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.60 Å. There are four 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one In3+ atom.},
doi = {10.17188/1281055},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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