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Title: Materials Data on Pr4Se3O4 by Materials Project

Abstract

Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-30192
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; Pr4Se3O4; O-Pr-Se
OSTI Identifier:
1204610
DOI:
https://doi.org/10.17188/1204610

Citation Formats

The Materials Project. Materials Data on Pr4Se3O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204610.
The Materials Project. Materials Data on Pr4Se3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1204610
The Materials Project. 2020. "Materials Data on Pr4Se3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1204610. https://www.osti.gov/servlets/purl/1204610. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1204610,
title = {Materials Data on Pr4Se3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.},
doi = {10.17188/1204610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}