Materials Data on Tb6(Ga3Co)7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1724008· OSTI ID:1724008

Tb6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.24 Å) and two longer (3.35 Å) Tb–Co bond lengths. There are a spread of Tb–Ga bond distances ranging from 3.08–3.27 Å. In the second Tb site, Tb is bonded to one Co and eleven Ga atoms to form distorted TbGa11Co cuboctahedra that share corners with six equivalent TbGa11Co cuboctahedra, edges with two equivalent CoTb4Ga8 cuboctahedra, a faceface with one CoTb4Ga8 cuboctahedra, and faces with four equivalent TbGa11Co cuboctahedra. The Tb–Co bond length is 3.01 Å. There are a spread of Tb–Ga bond distances ranging from 2.92–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tb and eight equivalent Ga atoms to form CoTb4Ga8 cuboctahedra that share edges with eight equivalent TbGa11Co cuboctahedra, faces with two equivalent CoTb4Ga8 cuboctahedra, and faces with four equivalent TbGa11Co cuboctahedra. All Co–Ga bond lengths are 2.80 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.48 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tb and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.54 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Tb, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.99 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaTb4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Tb and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Tb, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.01 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Tb, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tb, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1724008
• Report Number(s): mp-1203765
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ga-Tb
Tb6(Ga3Co)7
crystal structure