Materials Data on Sm10S14O by Materials Project

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

DOI:https://doi.org/10.17188/1271622· OSTI ID:1271622

Sm10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.02 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.78–2.94 Å. In the third Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Sm–S bond distances ranging from 2.76–3.05 Å. The Sm–O bond length is 2.38 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 trigonal bipyramids that share corners with three equivalent SSm6 octahedra, corners with two equivalent OSm4 tetrahedra, a cornercorner with one SSm5 trigonal bipyramid, edges with two equivalent SSm5 trigonal bipyramids, and a faceface with one SSm6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the fourth S2- site, S2- is bonded to six Sm3+ atoms to form SSm6 octahedra that share corners with two equivalent SSm6 octahedra, corners with two equivalent OSm4 tetrahedra, corners with six equivalent SSm5 trigonal bipyramids, and faces with two equivalent SSm5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with four equivalent SSm6 octahedra and corners with eight equivalent SSm5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

• 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: 1271622
• Report Number(s): mp-560711
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-S-Sm
Sm10S14O
crystal structure