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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNiB4 by Materials Project

SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Ni2B)6 by Materials Project

Sm(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sm2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.28 Å. There are seven inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(NiB)2 by Materials Project

Sm(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm2+ is bonded in a 2-coordinate geometry to six equivalent B3- atoms. There are a spread of Sm–B bond distances ranging from 2.73–2.90 Å. Ni2+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Sm2+, four equivalent Ni2+, and one B3- atom. The B–B bond length is 1.74 Å.

36 MATERIALS SCIENCE↗