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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbVCo by Materials Project

NbVCo is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, five V, and seven Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.93–3.01 Å. There are three shorter (2.89 Å) and two longer (2.93 Å) Nb–V bond lengths. There are a spread of Nb–Co bond distances ranging from 2.78–2.90 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are two shorter (3.01 Å) and one longer (3.18 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the third Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are one shorter (2.93 Å) and two longer (3.01 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the fourth Nb site, Nb is bonded in a 7-coordinate geometry to four Nb, five V, and seven Co atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Nb–Nb bond lengths. There are three shorter (2.89 Å) and two longer (2.93 Å) Nb–V bond lengths. There are a spread of Nb–Co bond distances ranging from 2.78–2.90 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. The Nb–Nb bond length is 3.18 Å. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to four Nb, seven V, and five Co atoms. There are one shorter (2.93 Å) and two longer (3.01 Å) Nb–Nb bond lengths. There are a spread of Nb–V bond distances ranging from 2.86–2.94 Å. There are two shorter (2.81 Å) and three longer (2.86 Å) Nb–Co bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to six Nb and six Co atoms. There are a spread of V–Co bond distances ranging from 2.38–2.46 Å. In the second V site, V is bonded to six Nb, four V, and two equivalent Co atoms to form distorted VNb6V4Co2 cuboctahedra that share corners with four equivalent VNb6V4Co2 cuboctahedra, corners with ten CoNb6V4Co2 cuboctahedra, edges with two equivalent VNb6V4Co2 cuboctahedra, edges with four equivalent CoNb6V2Co4 cuboctahedra, faces with eight VNb6V4Co2 cuboctahedra, and faces with eight CoNb6V4Co2 cuboctahedra. There are a spread of V–V bond distances ranging from 2.37–2.48 Å. Both V–Co bond lengths are 2.54 Å. In the third V site, V is bonded to six Nb, four equivalent V, and two equivalent Co atoms to form distorted VNb6V4Co2 cuboctahedra that share corners with four equivalent VNb6V4Co2 cuboctahedra, corners with twelve CoNb6V4Co2 cuboctahedra, edges with two equivalent VNb6V4Co2 cuboctahedra, faces with eight equivalent VNb6V4Co2 cuboctahedra, and faces with ten CoNb6V4Co2 cuboctahedra. Both V–Co bond lengths are 2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Nb, four V, and two equivalent Co atoms to form distorted CoNb6V4Co2 cuboctahedra that share corners with four equivalent CoNb6V2Co4 cuboctahedra, corners with six VNb6V4Co2 cuboctahedra, edges with six equivalent CoNb6V4Co2 cuboctahedra, faces with eight CoNb6V4Co2 cuboctahedra, and faces with nine VNb6V4Co2 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to six Nb, two equivalent V, and four Co atoms to form distorted CoNb6V2Co4 cuboctahedra that share corners with eight CoNb6V4Co2 cuboctahedra, corners with ten VNb6V4Co2 cuboctahedra, edges with two equivalent CoNb6V2Co4 cuboctahedra, edges with four equivalent VNb6V4Co2 cuboctahedra, faces with four VNb6V4Co2 cuboctahedra, and faces with ten CoNb6V4Co2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbVCo6 by Materials Project

NbVCo6 is beta Cu3Ti-derived structured and 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 to twelve Co atoms to form NbCo12 cuboctahedra that share corners with three equivalent VCo12 cuboctahedra, corners with six equivalent NbCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are nine shorter (2.56 Å) and three longer (2.64 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.53–2.60 Å. In the third Nb site, Nb is bonded to twelve Co atoms to form NbCo12 cuboctahedra that share corners with six equivalent CoNbV3Co8 cuboctahedra, corners with nine NbCo12 cuboctahedra, edges with twenty-one CoNb3VCo8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are a spread of Nb–Co bond distances ranging from 2.55–2.62 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with three equivalent NbCo12 cuboctahedra, corners with six equivalent VCo12 cuboctahedra, corners with six equivalent CoNb2V2Co8 cuboctahedra, edges with twenty-one CoNbV3Co8 cuboctahedra, faces with three equivalent NbCo12 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.47–2.56 Å. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNb2V2Co8 cuboctahedra, edges with eighteen CoNbV3Co8 cuboctahedra, faces with three equivalent VCo12 cuboctahedra, faces with five NbCo12 cuboctahedra, and faces with twelve CoNbV3Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.51–2.55 Å. In the third V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoNbV3Co8 cuboctahedra, edges with eighteen CoNb2V2Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with seven NbCo12 cuboctahedra, and faces with twelve CoNb3VCo8 cuboctahedra. There are three shorter (2.53 Å) and nine longer (2.55 Å) V–Co bond lengths. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. Both Co–Nb bond lengths are 2.55 Å. There are one shorter (2.47 Å) and one longer (2.55 Å) Co–V bond lengths. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the second Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. All Co–Nb bond lengths are 2.56 Å. The Co–V bond length is 2.53 Å. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the third Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–Nb bond length is 2.53 Å. Both Co–V bond lengths are 2.56 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the fourth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with five NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.65 Å. In the fifth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.65 Å. In the sixth Co site, Co is bonded to one Nb, three V, and eight Co atoms to form distorted CoNbV3Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. The Co–V bond length is 2.53 Å. There are two shorter (2.44 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.66 Å. In the eighth Co site, Co is bonded to two equivalent Nb, two V, and eight Co atoms to form distorted CoNb2V2Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb2V2Co8 cuboctahedra, edges with three NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with fourteen CoNb3VCo8 cuboctahedra, faces with two equivalent NbCo12 cuboctahedra, faces with two VCo12 cuboctahedra, and faces with fifteen CoNbV3Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.62 Å. In the ninth Co site, Co is bonded to three Nb, one V, and eight Co atoms to form distorted CoNb3VCo8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoNb3VCo8 cuboctahedra, edges with three VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with fourteen CoNbV3Co8 cuboctahedra, a faceface with one VCo12 cuboctahedra, faces with three NbCo12 cuboctahedra, and faces with fifteen CoNb3VCo8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the tenth Co site, Co is bonded to two Nb, two equivalent V, and eight Co atoms to form CoNb2V2Co8 cuboctahedra that share corners with two equivalent NbCo12 cuboctahedra, corners with two equivalent VCo12 cuboctahedra, corners with fourteen CoNbV3Co8 cuboctahedra, edges with two equivalent VCo12 cuboctahedra, edges with four NbCo12 cuboctahedra, edges with twelve CoNb3VCo8 cuboctahedra, faces with two NbCo12 cuboctahedra, faces with two equivalent VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.57 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to one Nb, three V, and eight Co atoms to form CoNbV3Co8 cuboctahedra that share corners with four NbCo12 cuboctahedra, corners with fourteen CoNb3VCo8 cuboctahedra, edges with two equivalent NbCo12 cuboctahedra, edges with four VCo12 cuboctahedra, edges with twelve CoNbV3Co8 cuboctahedra, a faceface with one NbCo12 cuboctahedra, faces with three VCo12 cuboctahedra, and faces with sixteen CoNb3VCo8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗