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DOE OSTI2020

Materials Data on Tm3Sb by Materials Project

Tm3Sb crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.09–3.21 Å. In the second Tm site, Tm is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.11–3.15 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Tm–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmSb by Materials Project

TmSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing TmSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Sb bond lengths are 3.07 Å. Sb3- is bonded to six equivalent Tm3+ atoms to form a mixture of edge and corner-sharing SbTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm5Sb3 by Materials Project

Tm5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.98–3.47 Å. In the second Tm site, Tm is bonded to five Sb atoms to form distorted edge-sharing TmSb5 square pyramids. There are a spread of Tm–Sb bond distances ranging from 3.07–3.13 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.02–3.43 Å. In the fourth Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.97–3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmSb by Materials Project

TmSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All Tm–Sb bond lengths are 3.25 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm5Sb3 by Materials Project

Tm5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Tm–Sb bond lengths are 3.12 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.04–3.41 Å. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmSb2 by Materials Project

TmSb2 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of one TmSb2 sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 4-coordinate geometry to four equivalent Sb+1.50- atoms. All Tm–Sb bond lengths are 3.04 Å. Sb+1.50- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmSb3 by Materials Project

TmSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of face and corner-sharing TmSb12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.44 Å) Tm–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗