Materials Data on Sm4Se3O4 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1267407· OSTI ID:1267407

Sm4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are a spread of Sm–O bond distances ranging from 2.33–2.37 Å. In the second Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Sm–Se bond lengths are 3.15 Å. There are two shorter (2.33 Å) and two longer (2.35 Å) Sm–O bond lengths. In the third Sm2+ site, Sm2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Sm–Se bond lengths are 3.13 Å. There are two shorter (2.27 Å) and two longer (2.33 Å) Sm–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two equivalent Sm2+ and two equivalent Se atoms. Both Se–Se bond lengths are 3.01 Å. In the second Se site, Se is bonded in a 6-coordinate geometry to four Sm2+ and two Se atoms. The Se–Se bond length is 2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four Sm2+ atoms to form a mixture of corner and edge-sharing 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: 1267407
• Report Number(s): mp-550117
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Se-Sm
Sm4Se3O4
crystal structure