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Materials Data on Sm3Ti by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1313850· OSTI ID:1313850
Sm3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Ti atoms to form distorted SmSm8Ti4 cuboctahedra that share corners with twelve equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and faces with fourteen SmSm8Ti4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.46 Å) Sm–Sm bond lengths. All Sm–Ti bond lengths are 3.45 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Ti atoms to form SmSm8Ti4 cuboctahedra that share corners with four equivalent SmSm8Ti4 cuboctahedra, corners with eight equivalent TiSm12 cuboctahedra, edges with twenty-four SmSm8Ti4 cuboctahedra, faces with six equivalent TiSm12 cuboctahedra, and faces with twelve SmSm8Ti4 cuboctahedra. All Sm–Ti bond lengths are 3.46 Å. Ti is bonded to twelve Sm atoms to form TiSm12 cuboctahedra that share corners with four equivalent TiSm12 cuboctahedra, corners with eight equivalent SmSm8Ti4 cuboctahedra, edges with eight equivalent TiSm12 cuboctahedra, edges with sixteen equivalent SmSm8Ti4 cuboctahedra, faces with four equivalent TiSm12 cuboctahedra, and faces with fourteen SmSm8Ti4 cuboctahedra.
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:
1313850
Report Number(s):
mp-972486
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Sm-Ti
Sm3Ti
crystal structure