Materials Data on Tb4Ga16Co3 by Materials Project
Tb4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with eight equivalent TbGa12 cuboctahedra, edges with two equivalent GaTb4Ga8 cuboctahedra, faces with two equivalent GaTb4Ga8 cuboctahedra, faces with five equivalent TbGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Tb–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaTb4Ga8 cuboctahedra and faces with eight equivalent TbGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four equivalent Tb and eight Ga atoms to form distorted GaTb4Ga8 cuboctahedra that share corners with four equivalent GaTb4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent TbGa12 cuboctahedra, a faceface with one GaTb4Ga8 cuboctahedra, and faces with four equivalent TbGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and four Ga atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1730231
- Report Number(s):
- mp-1191665
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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