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

Abstract

KMgIn(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 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 two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There is two shorter (1.78 Å) and two longer (1.80 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 two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6more » octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. 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 2.15–2.17 Å. There are twelve 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 bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ 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 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-698655
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KMgIn(MoO4)3; In-K-Mg-Mo-O
OSTI Identifier:
1285416
DOI:
https://doi.org/10.17188/1285416

Citation Formats

The Materials Project. Materials Data on KMgIn(MoO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285416.
The Materials Project. Materials Data on KMgIn(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285416
The Materials Project. 2020. "Materials Data on KMgIn(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285416. https://www.osti.gov/servlets/purl/1285416. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285416,
title = {Materials Data on KMgIn(MoO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KMgIn(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.14 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 two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There is two shorter (1.78 Å) and two longer (1.80 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 two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There is two shorter (1.77 Å) and two longer (1.82 Å) Mo–O bond length. 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 2.15–2.17 Å. There are twelve 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 bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ 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 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one In3+ atom.},
doi = {10.17188/1285416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}