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Materials Data on Ca4GaSn3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1759759· OSTI ID:1759759
Ca4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to one Ga and six Sn atoms. The Ca–Ga bond length is 3.21 Å. There are four shorter (3.29 Å) and two longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ca–Ga bond lengths are 3.38 Å. There are one shorter (3.24 Å) and four longer (3.30 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ca–Ga bond lengths are 3.29 Å. There are one shorter (3.23 Å) and two longer (3.36 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.28–3.45 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.
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:
1759759
Report Number(s):
mp-1227571
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ca-Ga-Sn
Ca4GaSn3
crystal structure