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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmZr by Materials Project

TmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Zr atoms to form TmTm6Zr6 cuboctahedra that share corners with eighteen equivalent TmTm6Zr6 cuboctahedra, edges with six equivalent TmTm6Zr6 cuboctahedra, edges with twelve equivalent ZrTm6Zr6 cuboctahedra, faces with eight equivalent TmTm6Zr6 cuboctahedra, and faces with twelve equivalent ZrTm6Zr6 cuboctahedra. All Tm–Tm bond lengths are 3.39 Å. All Tm–Zr bond lengths are 3.30 Å. Zr is bonded to six equivalent Tm and six equivalent Zr atoms to form ZrTm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrTm6Zr6 cuboctahedra, edges with six equivalent ZrTm6Zr6 cuboctahedra, edges with twelve equivalent TmTm6Zr6 cuboctahedra, faces with eight equivalent ZrTm6Zr6 cuboctahedra, and faces with twelve equivalent TmTm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZr3 by Materials Project

TmZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve Zr atoms to form TmZr12 cuboctahedra that share corners with six equivalent TmZr12 cuboctahedra, corners with twelve ZrTm4Zr8 cuboctahedra, edges with eighteen ZrTm4Zr8 cuboctahedra, faces with eight equivalent TmZr12 cuboctahedra, and faces with twelve ZrTm4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.32 Å) Tm–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å. In the second Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. Both Zr–Zr bond lengths are 3.20 Å. In the third Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å.

36 MATERIALS SCIENCE↗