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DOE OSTI2020

Materials Data on SmSb by Materials Project

SmSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing SmSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Sb bond lengths are 3.16 Å. Sb3- is bonded to six equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SbSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmSb2 by Materials Project

SmSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Sm–Sb bond distances ranging from 3.19–3.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent Sm3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.86 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm4Sb3 by Materials Project

Sm4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.25+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing SmSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.14 Å) and three longer (3.38 Å) Sm–Sb bond lengths. Sb3- is bonded to eight equivalent Sm+2.25+ atoms to form a mixture of distorted edge, corner, and face-sharing SbSm8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm5Sb3 by Materials Project

Sm5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Sm–Sb bond distances ranging from 3.12–3.46 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Sm–Sb bond lengths are 3.27 Å. Sb is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm2Sb by Materials Project

Sm2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Sm–Sb bond lengths are 3.31 Å. In the second Sm site, Sm is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing SmSb5 square pyramids. There are one shorter (3.20 Å) and four longer (3.28 Å) Sm–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm2Sb5 by Materials Project

Sm2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.34 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.39 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.24–3.43 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Sm–Sb bond distances ranging from 3.18–3.38 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (2.97 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. There are two shorter (3.04 Å) and two longer (3.17 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Sm3+ and three Sb+1.20- atoms. The Sb–Sb bond length is 2.86 Å. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.26 Å. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Sm3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the eighth Sb+1.20- site, Sb+1.20- is bonded to six Sm3+ atoms to form distorted face-sharing SbSm6 pentagonal pyramids. In the ninth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Sm3+ and two equivalent Sb+1.20- atoms. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 3-coordinate geometry to three Sb+1.20- atoms.

36 MATERIALS SCIENCE↗