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Title: Materials Data on K4La6OsI14 by Materials Project

Abstract

K4La6OsI14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–3.82 Å. There are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.88 Å. There are four shorter (3.30 Å) and one longer (3.33 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 corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.26–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La square pyramids and edges with eight equivalent IK2La2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one La2+ atom to form distorted IK4Lamore » square pyramids that share a cornercorner with one OsLa6 octahedra, corners with four equivalent IK4La square pyramids, corners with eight equivalent IK2La2 trigonal pyramids, and faces with four equivalent IK2La2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK4La square pyramids, corners with six equivalent IK2La2 trigonal pyramids, an edgeedge with one OsLa6 octahedra, edges with two equivalent IK2La2 trigonal pyramids, and a faceface with one IK4La square pyramid. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La2+ atoms.« less

Publication Date:
Other Number(s):
mp-568357
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; K4La6OsI14; I-K-La-Os
OSTI Identifier:
1274385
DOI:
https://doi.org/10.17188/1274385

Citation Formats

The Materials Project. Materials Data on K4La6OsI14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274385.
The Materials Project. Materials Data on K4La6OsI14 by Materials Project. United States. doi:https://doi.org/10.17188/1274385
The Materials Project. 2020. "Materials Data on K4La6OsI14 by Materials Project". United States. doi:https://doi.org/10.17188/1274385. https://www.osti.gov/servlets/purl/1274385. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274385,
title = {Materials Data on K4La6OsI14 by Materials Project},
author = {The Materials Project},
abstractNote = {K4La6OsI14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–3.82 Å. There are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to one Os2- and five I1- atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedral tilt angles are 0°. The La–Os bond length is 2.88 Å. There are four shorter (3.30 Å) and one longer (3.33 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 corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.26–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share corners with two equivalent IK4La square pyramids and edges with eight equivalent IK2La2 trigonal pyramids. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one La2+ atom to form distorted IK4La square pyramids that share a cornercorner with one OsLa6 octahedra, corners with four equivalent IK4La square pyramids, corners with eight equivalent IK2La2 trigonal pyramids, and faces with four equivalent IK2La2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to two equivalent K1+ and two La2+ atoms to form distorted IK2La2 trigonal pyramids that share corners with two equivalent IK4La square pyramids, corners with six equivalent IK2La2 trigonal pyramids, an edgeedge with one OsLa6 octahedra, edges with two equivalent IK2La2 trigonal pyramids, and a faceface with one IK4La square pyramid. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent La2+ atoms.},
doi = {10.17188/1274385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}