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Title: Materials Data on KPr6OsI10 by Materials Project

Abstract

KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å.more » In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-568343
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; KPr6OsI10; I-K-Os-Pr
OSTI Identifier:
1274378
DOI:
https://doi.org/10.17188/1274378

Citation Formats

The Materials Project. Materials Data on KPr6OsI10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274378.
The Materials Project. Materials Data on KPr6OsI10 by Materials Project. United States. doi:https://doi.org/10.17188/1274378
The Materials Project. 2020. "Materials Data on KPr6OsI10 by Materials Project". United States. doi:https://doi.org/10.17188/1274378. https://www.osti.gov/servlets/purl/1274378. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274378,
title = {Materials Data on KPr6OsI10 by Materials Project},
author = {The Materials Project},
abstractNote = {KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.},
doi = {10.17188/1274378},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}