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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbCdNi4 by Materials Project

TbNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Tb–Ni bond lengths are 2.92 Å. All Tb–Cd bond lengths are 3.05 Å. Ni is bonded to three equivalent Tb, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiTb3Cd3Ni6 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.51 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.91 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CdNi by Materials Project

Tb4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Tb–Ni bond lengths are 2.80 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Tb–Ni bond lengths are 2.80 Å. Both Tb–Cd bond lengths are 3.49 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Tb–Ni bond lengths are 3.48 Å. Both Tb–Cd bond lengths are 3.24 Å. Ni is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CdNi2 by Materials Project

Tb2Ni2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) Tb–Ni bond lengths. All Tb–Cd bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Cd atoms. The Ni–Ni bond length is 2.40 Å. Both Ni–Cd bond lengths are 2.95 Å. Cd is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of corner and face-sharing CdTb8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2CdNi2 by Materials Project

Tb2Ni2Cd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are four shorter (2.82 Å) and two longer (2.94 Å) Tb–Ni bond lengths. All Tb–Cd bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent Ni, and one Cd atom. Both Ni–Ni bond lengths are 2.38 Å. The Ni–Cd bond length is 2.86 Å. Cd is bonded in a distorted q6 geometry to eight equivalent Tb and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Cd10Ni)2 by Materials Project

Tb(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Tb–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdTbCd10Ni cuboctahedra, and faces with six equivalent CdTbCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.11 Å. In the second Cd site, Cd is bonded to one Tb, one Ni, and ten Cd atoms to form CdTbCd10Ni cuboctahedra that share corners with fifteen equivalent CdTbCd10Ni cuboctahedra, edges with two equivalent CdTbCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdTbCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗