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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3Co8Si by Materials Project

Nb3Co8Si crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.90 Å) and three longer (2.97 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.75–2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.69–2.90 Å. The Nb–Si bond length is 2.91 Å. In the third Nb site, Nb is bonded in a 9-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. There are a spread of Nb–Co bond distances ranging from 2.70–2.81 Å. All Nb–Si bond lengths are 2.82 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoNb4Co6Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.38 Å. Both Co–Si bond lengths are 2.88 Å. In the second Co site, Co is bonded to five Nb, six Co, and one Si atom to form a mixture of face, edge, and corner-sharing CoNb5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.37 Å. The Co–Si bond length is 2.59 Å. In the third Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. All Co–Si bond lengths are 2.74 Å. In the fourth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with eighteen CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen CoNb4Co6Si2 cuboctahedra. Si is bonded in a 10-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Co8Si by Materials Project

Nb3Co8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. The Nb–Nb bond length is 2.85 Å. There are three shorter (2.70 Å) and nine longer (2.78 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 3.00 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.79 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.67–2.94 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.36 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.76 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoNb3Co6Si3 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form distorted CoNb4Co6Si2 cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.41 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.87 Å. In the fourth Co site, Co is bonded to five Nb, six Co, and one Si atom to form CoNb5Co6Si cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. The Co–Si bond length is 2.55 Å. Si is bonded in a 7-coordinate geometry to four Nb and twelve Co atoms.

36 MATERIALS SCIENCE↗