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Materials Data on Sm4FeSn8 by Materials Project

Sm4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.23–3.50 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.22–3.37 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Sm–Fe bond lengths are 3.53 Å. There are a spread of Sm–Sn bond distances ranging from 3.31–3.68 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.24–3.53 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.46–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Sm, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Sm and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sm6Fe13Sn by Materials Project

Sm6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.25 Å. The Sm–Sn bond length is 3.35 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.30 Å. Both Sm–Sn bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗