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DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Co bond distances ranging from 2.67–2.97 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.84 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.75–2.83 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.70 Å. In the second Co site, Co is bonded to four Nb and eight Co atoms to form a mixture of distorted edge, face, and corner-sharing CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.80 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four Nb and twelve Co atoms. All Co–Co bond lengths are 2.75 Å. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Co7 by Materials Project

Co7Nb6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.71–2.92 Å. All Nb–Co bond lengths are 2.74 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to seven Nb and three equivalent Co atoms. All Nb–Nb bond lengths are 2.87 Å. All Nb–Co bond lengths are 2.46 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to seven Nb and six equivalent Co atoms. The Nb–Nb bond length is 3.36 Å. All Nb–Co bond lengths are 3.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Nb and five Co atoms. There are a spread of Co–Co bond distances ranging from 2.27–2.64 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo2 by Materials Project

NbCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Co atoms. All Nb–Nb bond lengths are 2.92 Å. All Nb–Co bond lengths are 2.80 Å. Co is bonded to six equivalent Nb and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Co7 by Materials Project

Co7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six equivalent Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.14 Å. There are three shorter (2.73 Å) and three longer (2.80 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.75 Å) and three longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.67–2.99 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Co atoms. The Nb–Nb bond length is 2.68 Å. All Nb–Co bond lengths are 2.66 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb7Co5 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb7Co5 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to seven Nb and five Co atoms to form CoNb7Co5 cuboctahedra that share corners with fifteen CoNb6Co6 cuboctahedra, edges with five equivalent CoNb7Co5 cuboctahedra, and faces with thirteen CoNb6Co6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent NbCo12 cuboctahedra, corners with twelve CoNb4Co8 cuboctahedra, edges with eighteen CoNb4Co8 cuboctahedra, faces with eight equivalent NbCo12 cuboctahedra, and faces with twelve CoNb4Co8 cuboctahedra. There are six shorter (2.60 Å) and six longer (2.62 Å) Nb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the second Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.74 Å. In the third Co site, Co is bonded to four equivalent Nb and eight Co atoms to form distorted CoNb4Co8 cuboctahedra that share corners with four equivalent NbCo12 cuboctahedra, corners with fourteen CoNb4Co8 cuboctahedra, edges with six equivalent NbCo12 cuboctahedra, edges with twelve CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with sixteen CoNb4Co8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.74 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo by Materials Project

NbCo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Nb–Co bond lengths are 2.67 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Co atoms to form NbCo12 cuboctahedra that share corners with twelve equivalent NbCo12 cuboctahedra, edges with twenty-four equivalent CoNb4Co8 cuboctahedra, faces with six equivalent NbCo12 cuboctahedra, and faces with twelve equivalent CoNb4Co8 cuboctahedra. All Nb–Co bond lengths are 2.58 Å. Co is bonded to four equivalent Nb and eight equivalent Co atoms to form CoNb4Co8 cuboctahedra that share corners with twelve equivalent CoNb4Co8 cuboctahedra, edges with eight equivalent NbCo12 cuboctahedra, edges with sixteen equivalent CoNb4Co8 cuboctahedra, faces with four equivalent NbCo12 cuboctahedra, and faces with fourteen equivalent CoNb4Co8 cuboctahedra. All Co–Co bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo3 by Materials Project

NbCo3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four 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 (2.84 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 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 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form distorted CoNb5Co7 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.31–2.81 Å. In the second Co site, Co is bonded to two equivalent Nb and ten Co atoms to form distorted CoNb2Co10 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.72 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form distorted CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Co–Nb bond lengths are 2.90 Å. The Co–Co bond length is 2.70 Å. In the seventh Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCo2 by Materials Project

NbCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven 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 (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 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 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the third 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 (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.79–2.81 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. The Nb–Nb bond length is 2.93 Å. All Nb–Co bond lengths are 2.80 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Co bond lengths are 2.80 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗