DOI: 10.17188/1679534
title: Materials Data on Tm6Ga17Pd5 by Materials Project

description: Tm6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted TmGa12 cuboctahedra that share an edgeedge with one PdTm4Ga4Pd4 cuboctahedra, an edgeedge with one GaTm4Ga4Pd4 cuboctahedra, and faces with two equivalent TmGa12 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 3.15–3.23 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Tm–Pd bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.03–3.43 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four Pd and nine Ga atoms. There are a spread of Tm–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Tm–Ga bond distances ranging from 3.06–3.43 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Tm, two equivalent Pd, and six Ga atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–Ga bond distances ranging from 2.54–2.69 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.77 Å. In the third Pd site, Pd is bonded to four equivalent Tm, four equivalent Pd, and four Ga atoms to form distorted PdTm4Ga4Pd4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent PdTm4Ga4Pd4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.73 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Pd, and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, three Pd, and three Ga atoms. There are two shorter (2.62 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.71 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Tm, four equivalent Pd, and four Ga atoms to form distorted GaTm4Ga4Pd4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent GaTm4Ga4Pd4 cuboctahedra.