Materials Data on Ta13Co40Si31 by Materials Project
Ta13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, nine Co, and seven Si atoms. The Ta–Ta bond length is 3.19 Å. There are a spread of Ta–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Ta–Si bond distances ranging from 2.70–3.06 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Ta–Si bond distances ranging from 2.65–2.95 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Ta–Co bond distances ranging from 2.66–2.81 Å. There are two shorter (2.68 Å) and four longer (2.75 Å) Ta–Si bond lengths. In the fourth Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Ta, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.65 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Ta, three Co, and six Si atoms to form distorted CoTa3Co3Si6 cuboctahedra that share a cornercorner with one CoTa3Co3Si6 cuboctahedra, corners with two equivalent SiTa3Co6Si3 cuboctahedra, edges with two equivalent CoTa3Co3Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.62 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Ta, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Ta, two equivalent Co, and six Si atoms to form distorted CoTa4Co2Si6 cuboctahedra that share edges with two equivalent SiTa3Co6Si3 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Ta, four Co, and five Si atoms. The Co–Co bond length is 2.58 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Ta, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.37–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Ta and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Ta and eight Co atoms. In the fifth Si site, Si is bonded to three Ta, six Co, and three Si atoms to form distorted SiTa3Co6Si3 cuboctahedra that share a cornercorner with one SiTa3Co6Si3 cuboctahedra, corners with two equivalent CoTa3Co3Si6 cuboctahedra, an edgeedge with one CoTa4Co2Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with three CoTa3Co3Si6 cuboctahedra. There are two shorter (2.59 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ta and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Ta, seven Co, and two equivalent Si 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:
- 1730516
- Report Number(s):
- mp-1198832
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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