Materials Data on NaPr2S2O8F3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271609· OSTI ID:1271609

NaPr2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.48 Å) and two longer (2.62 Å) Na–O bond lengths. There are one shorter (2.34 Å) and two longer (2.59 Å) Na–F bond lengths. Pr3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.72 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.57 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+, one S6+, and one F1- atom. The O–F bond length is 2.56 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pr3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Pr3+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Pr3+ 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: 1271609
• Report Number(s): mp-560673
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Na-O-Pr-S
NaPr2S2O8F3
crystal structure