Materials Data on Sm2SeOF2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709153· OSTI ID:1709153

Sm2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.10 Å) and two longer (3.12 Å) Sm–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.34 Å) Sm–O bond lengths. The Sm–F bond length is 2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Sm–Se bond lengths are 3.13 Å. The Sm–O bond length is 2.33 Å. There are a spread of Sm–F bond distances ranging from 2.42–2.48 Å. Se2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with two equivalent FSm4 tetrahedra, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent FSm4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded to four Sm3+ atoms to form distorted FSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with six equivalent FSm4 tetrahedra, and edges with two equivalent OSm4 tetrahedra.

• 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: 1709153
• Report Number(s): mp-1194932
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Se-Sm
Sm2SeOF2
crystal structure