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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with twelve VCo12 cuboctahedra, edges with twenty-four CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) V–Co bond lengths. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six CoV4Co8 cuboctahedra, corners with nine VCo12 cuboctahedra, edges with twenty-one CoV4Co8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.45–2.53 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the second Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the third Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å. In the fourth Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. The Co–V bond length is 2.48 Å. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Co3V sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to one V and six Co atoms to form distorted corner-sharing VVCo6 hexagonal pyramids. The V–V bond length is 2.53 Å. There are three shorter (2.28 Å) and three longer (2.40 Å) V–Co bond lengths. In the second V site, V is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All V–Co bond lengths are 2.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent V and four equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two V and five Co atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Co atoms to form VCo12 cuboctahedra that share corners with twelve equivalent VCo12 cuboctahedra, edges with twenty-four equivalent CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve equivalent CoV4Co8 cuboctahedra. All V–Co bond lengths are 2.49 Å. Co is bonded to four equivalent V and eight equivalent Co atoms to form CoV4Co8 cuboctahedra that share corners with twelve equivalent CoV4Co8 cuboctahedra, edges with eight equivalent VCo12 cuboctahedra, edges with sixteen equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with fourteen equivalent CoV4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six equivalent Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve equivalent CoV3Co9 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. In the second V site, V is bonded to six equivalent V and six Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with eleven CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co13 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with twelve CoV3Co9 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six equivalent CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with seventeen CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co13 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with sixteen CoV3Co9 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with thirty-four CoV3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with eleven CoCo12 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, and faces with twenty-one CoV3Co9 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to three equivalent V and thirteen Co atoms to form CoV3Co13 cuboctahedra that share corners with five equivalent VV6Co6 cuboctahedra, corners with seventeen CoV3Co9 cuboctahedra, edges with four equivalent VV6Co6 cuboctahedra, edges with twenty CoV3Co9 cuboctahedra, faces with nine equivalent VV6Co6 cuboctahedra, and faces with twenty-five CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six equivalent VCo12 cuboctahedra, corners with twelve CoV4Co8 cuboctahedra, edges with eighteen CoV4Co8 cuboctahedra, faces with eight equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.50 Å) V–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent V and eight equivalent Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å. In the second Co site, Co is bonded to four equivalent V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with four equivalent VCo12 cuboctahedra, corners with fourteen CoV4Co8 cuboctahedra, edges with six equivalent VCo12 cuboctahedra, edges with twelve CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with sixteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.55 Å.

36 MATERIALS SCIENCE↗