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Title: Materials Data on KLiMoO4 by Materials Project

Abstract

LiKMoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six MoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6more » octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are three 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 KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–74°. There is two shorter (1.79 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 KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. All Mo–O bond lengths are 1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom.« less

Publication Date:
Other Number(s):
mp-1211965
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; KLiMoO4; K-Li-Mo-O
OSTI Identifier:
1655938
DOI:
https://doi.org/10.17188/1655938

Citation Formats

The Materials Project. Materials Data on KLiMoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655938.
The Materials Project. Materials Data on KLiMoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1655938
The Materials Project. 2020. "Materials Data on KLiMoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1655938. https://www.osti.gov/servlets/purl/1655938. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1655938,
title = {Materials Data on KLiMoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiKMoO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six MoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.08 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four MoO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are three 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 KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–74°. There is two shorter (1.79 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 KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. All Mo–O bond lengths are 1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one Li1+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one Mo6+ atom.},
doi = {10.17188/1655938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}