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Materials Data on Tb3Ga15Ru4 by Materials Project

Tb3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Ru and thirteen Ga atoms. All Tb–Ru bond lengths are 3.36 Å. There are a spread of Tb–Ga bond distances ranging from 2.98–3.67 Å. In the second Tb site, Tb is bonded to twelve Ga atoms to form distorted face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.01–3.14 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Tb and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Tb and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tb, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Tb, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Tb, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tb, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗

Materials Data on TbGa3Ru by Materials Project

TbRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Tb–Ru bond lengths are 3.23 Å. There are eight shorter (2.98 Å) and two longer (3.23 Å) Tb–Ga bond lengths. Ru is bonded to four equivalent Tb and eight equivalent Ga atoms to form distorted RuTb4Ga8 cuboctahedra that share corners with four equivalent RuTb4Ga8 cuboctahedra, edges with four equivalent GaTb6 octahedra, and faces with eight equivalent RuTb4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tb atoms to form GaTb6 octahedra that share corners with six equivalent GaTb6 octahedra and edges with twelve equivalent RuTb4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Tb, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗

Materials Data on Tb2(Ga3Ru)3 by Materials Project

Tb2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.62 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.98 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗