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Title: Materials Data on Pr3Cr10N11 by Materials Project

Abstract

Pr3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3-more » is bonded to six equivalent Pr3+ atoms to form face-sharing NPr6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.« less

Publication Date:
Other Number(s):
mp-1209943
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; Pr3Cr10N11; Cr-N-Pr
OSTI Identifier:
1728841
DOI:
https://doi.org/10.17188/1728841

Citation Formats

The Materials Project. Materials Data on Pr3Cr10N11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728841.
The Materials Project. Materials Data on Pr3Cr10N11 by Materials Project. United States. doi:https://doi.org/10.17188/1728841
The Materials Project. 2020. "Materials Data on Pr3Cr10N11 by Materials Project". United States. doi:https://doi.org/10.17188/1728841. https://www.osti.gov/servlets/purl/1728841. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728841,
title = {Materials Data on Pr3Cr10N11 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3- is bonded to six equivalent Pr3+ atoms to form face-sharing NPr6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.},
doi = {10.17188/1728841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}