Materials Data on LaSmS2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1683817· OSTI ID:1683817

SmLaS2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm2+ is bonded to four equivalent La2+ and ten S2- atoms to form distorted SmLa4S10 tetrahedra that share corners with four equivalent SLa4Sm6 tetrahedra, corners with six equivalent SmLa4S10 tetrahedra, corners with twelve equivalent LaSm4S4 tetrahedra, edges with six equivalent SLa4Sm6 tetrahedra, faces with four equivalent LaSm4S4 tetrahedra, and faces with twelve equivalent SmLa4S10 tetrahedra. All Sm–La bond lengths are 3.08 Å. There are four shorter (3.08 Å) and six longer (3.55 Å) Sm–S bond lengths. La2+ is bonded to four equivalent Sm2+ and four equivalent S2- atoms to form distorted LaSm4S4 tetrahedra that share corners with twelve equivalent SmLa4S10 tetrahedra, corners with sixteen SSm4 tetrahedra, edges with six equivalent SSm4 tetrahedra, edges with twelve equivalent LaSm4S4 tetrahedra, faces with four equivalent SmLa4S10 tetrahedra, and faces with four equivalent SLa4Sm6 tetrahedra. All La–S bond lengths are 3.08 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sm2+ atoms to form distorted SSm4 tetrahedra that share corners with four equivalent LaSm4S4 tetrahedra, corners with twenty-four SSm4 tetrahedra, edges with six equivalent LaSm4S4 tetrahedra, and faces with four equivalent SLa4Sm6 tetrahedra. In the second S2- site, S2- is bonded to six equivalent Sm2+ and four equivalent La2+ atoms to form distorted SLa4Sm6 tetrahedra that share corners with four equivalent SmLa4S10 tetrahedra, corners with twelve equivalent LaSm4S4 tetrahedra, corners with eighteen SSm4 tetrahedra, edges with six equivalent SmLa4S10 tetrahedra, faces with four equivalent LaSm4S4 tetrahedra, and faces with sixteen SLa4Sm6 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: 1683817
• Report Number(s): mp-1222688
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-S-Sm
LaSmS2
crystal structure