Materials Data on Sm3Ni7B2 by Materials Project
Sm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to two Sm, twelve equivalent Ni, and six B atoms. Both Sm–Sm bond lengths are 3.15 Å. All Sm–Ni bond lengths are 2.95 Å. All Sm–B bond lengths are 2.98 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. The Sm–Sm bond length is 3.15 Å. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to one Sm and twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sm and six equivalent Ni atoms to form edge-sharing NiSm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Sm, one Ni, and two B atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms.