Materials Data on TmMg5 by Materials Project

Abstract

Mg5Tm crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.39 Å. Both Mg–Tm bond lengths are 3.26 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.39 Å. Both Mg–Tm bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one Tm atom to form distorted MgTmMg11 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with five MgTm2Mg10 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Tm bond length is 3.32 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form distorted MgTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with eight MgTmMg11 cuboctahedra, faces with three equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.39 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.30 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Tm atoms to form MgTm3Mg9 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with two equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with five equivalent TmTm2Mg10 cuboctahedra, and faces with eight MgTmMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.39 Å. There are two shorter (3.32 Å) and one longer (3.39 Å) Mg–Tm bond lengths. Tm is bonded to ten Mg and two equivalent Tm atoms to form distorted TmTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with twelve MgTmMg11 cuboctahedra. Both Tm–Tm bond lengths are 3.39 Å.