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Title: Materials Data on K2La6OsI12 by Materials Project

Abstract

K2La6OsI12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.53–4.25 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 octahedra tilt angles range from 0–48°. The La–Os bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. 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 0–48°. The La–Os bond length is 2.99 Å. There are a spread of La–I bond distances ranging from 3.24–3.59 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 0–7°. The La–Os bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.23–3.47 Å. Os2- is bondedmore » to six La2+ atoms to form OsLa6 octahedra that share edges with two equivalent IK2La2 trigonal pyramids. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two La2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and three La2+ atoms. In the sixth 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 IK2La2 trigonal pyramids and an edgeedge with one OsLa6 octahedra.« less

Publication Date:
Other Number(s):
mp-569161
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; K2La6OsI12; I-K-La-Os
OSTI Identifier:
1274962
DOI:
10.17188/1274962

Citation Formats

The Materials Project. Materials Data on K2La6OsI12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274962.
The Materials Project. Materials Data on K2La6OsI12 by Materials Project. United States. doi:10.17188/1274962.
The Materials Project. 2020. "Materials Data on K2La6OsI12 by Materials Project". United States. doi:10.17188/1274962. https://www.osti.gov/servlets/purl/1274962. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274962,
title = {Materials Data on K2La6OsI12 by Materials Project},
author = {The Materials Project},
abstractNote = {K2La6OsI12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.53–4.25 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 octahedra tilt angles range from 0–48°. The La–Os bond length is 2.81 Å. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. 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 0–48°. The La–Os bond length is 2.99 Å. There are a spread of La–I bond distances ranging from 3.24–3.59 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 0–7°. The La–Os bond length is 2.82 Å. There are a spread of La–I bond distances ranging from 3.23–3.47 Å. Os2- is bonded to six La2+ atoms to form OsLa6 octahedra that share edges with two equivalent IK2La2 trigonal pyramids. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one K1+ and two La2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two La2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three La2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and three La2+ atoms. In the sixth 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 IK2La2 trigonal pyramids and an edgeedge with one OsLa6 octahedra.},
doi = {10.17188/1274962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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