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Title: Materials Data on K4La6OsI14 by Materials Project

Abstract

K4La6OsI14 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.45–4.16 Å. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.91 Å. There are four shorter (3.28 Å) and one longer (3.46 Å) La–I bond lengths. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. The La–Os bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.24–3.52 Å. In the third La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. The La–Os bond length is 2.88 Å. There are four shorter (3.29 Å) and one longer (3.43 Å) La–I bond lengths.more » Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ atoms to form corner-sharing IK4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two La2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and two La2+ atoms to form IK4La2 octahedra that share corners with two equivalent OsLa6 octahedra and corners with four equivalent IK4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent La2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-567828
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; K4La6OsI14; I-K-La-Os
OSTI Identifier:
1274069
DOI:
https://doi.org/10.17188/1274069

Citation Formats

The Materials Project. Materials Data on K4La6OsI14 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1274069.
The Materials Project. Materials Data on K4La6OsI14 by Materials Project. United States. doi:https://doi.org/10.17188/1274069
The Materials Project. 2015. "Materials Data on K4La6OsI14 by Materials Project". United States. doi:https://doi.org/10.17188/1274069. https://www.osti.gov/servlets/purl/1274069. Pub date:Sat Mar 07 00:00:00 EST 2015
@article{osti_1274069,
title = {Materials Data on K4La6OsI14 by Materials Project},
author = {The Materials Project},
abstractNote = {K4La6OsI14 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.45–4.16 Å. There are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.91 Å. There are four shorter (3.28 Å) and one longer (3.46 Å) La–I bond lengths. In the second La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. The La–Os bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.24–3.52 Å. In the third La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of edge and corner-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. The La–Os bond length is 2.88 Å. There are four shorter (3.29 Å) and one longer (3.43 Å) La–I bond lengths. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ atoms to form corner-sharing IK4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two La2+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and two La2+ atoms to form IK4La2 octahedra that share corners with two equivalent OsLa6 octahedra and corners with four equivalent IK4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent La2+ atoms.},
doi = {10.17188/1274069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}