Materials Data on Pr4Se3(O5F3)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271364· OSTI ID:1271364

Pr4Se3(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.83 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.64 Å. In the second Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. There are two shorter (2.44 Å) and one longer (2.51 Å) Pr–F bond lengths. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Pr4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1271364
• Report Number(s): mp-560263
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Pr-Se
Pr4Se3(O5F3)2
crystal structure