skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsPr6FeI10 by Materials Project

Abstract

CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms tomore » form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.« less

Publication Date:
Other Number(s):
mp-1213658
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; CsPr6FeI10; Cs-Fe-I-Pr
OSTI Identifier:
1705433
DOI:
https://doi.org/10.17188/1705433

Citation Formats

The Materials Project. Materials Data on CsPr6FeI10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705433.
The Materials Project. Materials Data on CsPr6FeI10 by Materials Project. United States. doi:https://doi.org/10.17188/1705433
The Materials Project. 2020. "Materials Data on CsPr6FeI10 by Materials Project". United States. doi:https://doi.org/10.17188/1705433. https://www.osti.gov/servlets/purl/1705433. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705433,
title = {Materials Data on CsPr6FeI10 by Materials Project},
author = {The Materials Project},
abstractNote = {CsPr6FeI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six I atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.35 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five I atoms. The Pr–Fe bond length is 2.63 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.70 Å. In the second Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. The Pr–Fe bond length is 2.66 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.59 Å. In the third Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the fourth Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Fe bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.53 Å. Fe is bonded to six Pr atoms to form FePr6 octahedra that share a cornercorner with one ICsPr3 tetrahedra and an edgeedge with one ICsPr3 tetrahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Pr atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Pr atoms. In the fifth I site, I is bonded to one Cs and three Pr atoms to form distorted ICsPr3 tetrahedra that share a cornercorner with one FePr6 octahedra and an edgeedge with one FePr6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth I site, I is bonded in a 3-coordinate geometry to three Pr atoms.},
doi = {10.17188/1705433},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}