Materials Data on Sm6Si3Ni2 by Materials Project

Abstract

Sm6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.01 Å) and one longer (3.13 Å) Sm–Si bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.87 Å) and one longer (3.01 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.02 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.05 Å. In the fourth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.95 Å) and two longer (3.01 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.15 Å. In the fifth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.90 Å) and two longer (2.96 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.22 Å. In the sixth Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.03 Å) and one longer (3.10 Å) Sm–Si bond lengths. In the seventh Sm site, Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 3.03–3.17 Å. In the eighth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.21 Å. There are a spread of Sm–Si bond distances ranging from 3.05–3.21 Å. In the ninth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.12 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.19 Å. In the tenth Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Si bond distances ranging from 3.07–3.14 Å. In the eleventh Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.34 Å. There are three shorter (3.06 Å) and two longer (3.15 Å) Sm–Si bond lengths. In the twelfth Sm site, Sm is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sm–Ni bond lengths. There are two shorter (3.00 Å) and one longer (3.23 Å) Sm–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Sm and two equivalent Ni atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm, two Ni, and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.