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DOE OSTI2020

Materials Data on Nb4CoSi by Materials Project

CoNb4Si is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Si atoms. Both Nb–Co bond lengths are 2.60 Å. Both Nb–Si bond lengths are 2.71 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Co atoms. Both Co–Co bond lengths are 2.51 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Co3Si by Materials Project

Nb2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are three shorter (2.72 Å) and six longer (2.83 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.85 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Si atoms to form CoNb6Co4Si2 cuboctahedra that share corners with four equivalent SiNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent CoNb6Co4Si2 cuboctahedra, faces with six equivalent SiNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.48 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Nb and six equivalent Co atoms to form SiNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent SiNb6Co6 cuboctahedra, faces with two equivalent SiNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Co2Si by Materials Project

Nb3Co2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to four equivalent Co and two equivalent Si atoms. There are two shorter (2.68 Å) and two longer (2.75 Å) Nb–Co bond lengths. Both Nb–Si bond lengths are 2.77 Å. Co is bonded in a 12-coordinate geometry to six equivalent Nb, three equivalent Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Nb and six equivalent Co atoms to form face-sharing SiNb6Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Co16Si7 by Materials Project

Nb6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.85 Å. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.47 Å) Co–Si bond lengths. In the second Co1+ site, Co1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.29 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent Nb2+ and eight Co1+ atoms to form a mixture of corner and face-sharing SiNb4Co8 cuboctahedra. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co4Si7 by Materials Project

Nb4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Nb–Si bond distances ranging from 2.64–2.84 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–Si bond distances ranging from 2.66–2.84 Å. Co1+ is bonded to six Si+1.71- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Co–Si bond distances ranging from 2.32–2.36 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Co1+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Co1+, and one Si+1.71- atom. The Si–Si bond length is 2.38 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗
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 Nb2Co2Si3 by Materials Project

Nb2Co2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to seven Si4- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with two equivalent SiCo8Si4 cuboctahedra, corners with two equivalent NbSi7 pentagonal bipyramids, corners with six equivalent NbSi6 pentagonal pyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with two equivalent NbSi7 pentagonal bipyramids, and faces with four equivalent NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.52–2.87 Å. In the second Nb4+ site, Nb4+ is bonded to six Si4- atoms to form distorted NbSi6 pentagonal pyramids that share corners with two equivalent SiCo8Si4 cuboctahedra, corners with six equivalent NbSi7 pentagonal bipyramids, corners with two equivalent NbSi6 pentagonal pyramids, an edgeedge with one NbSi6 pentagonal pyramid, faces with four equivalent NbSi7 pentagonal bipyramids, and faces with two equivalent NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.62–2.79 Å. Co2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.27–2.69 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Nb4+ and two equivalent Si4- atoms. There are one shorter (2.47 Å) and one longer (2.59 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb4+ and four equivalent Co2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Nb4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the fourth Si4- site, Si4- is bonded to eight equivalent Co2+ and four Si4- atoms to form SiCo8Si4 cuboctahedra that share corners with two equivalent SiCo8Si4 cuboctahedra, corners with four equivalent NbSi7 pentagonal bipyramids, corners with four equivalent NbSi6 pentagonal pyramids, and faces with two equivalent SiCo8Si4 cuboctahedra. Both Si–Si bond lengths are 2.53 Å.

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↗