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Title: Materials Data on PrCr2O6 by Materials Project

Abstract

PrCr2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. Inmore » the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1319243
Report Number(s):
mvc-14524
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; PrCr2O6; Cr-O-Pr

Citation Formats

The Materials Project. Materials Data on PrCr2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319243.
The Materials Project. Materials Data on PrCr2O6 by Materials Project. United States. https://doi.org/10.17188/1319243
The Materials Project. 2020. "Materials Data on PrCr2O6 by Materials Project". United States. https://doi.org/10.17188/1319243. https://www.osti.gov/servlets/purl/1319243.
@article{osti_1319243,
title = {Materials Data on PrCr2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCr2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.91 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are a spread of Cr–O bond distances ranging from 1.80–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Cr+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two Cr+4.50+ atoms.},
doi = {10.17188/1319243},
url = {https://www.osti.gov/biblio/1319243}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}