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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr2V3Fe by Materials Project

Zr2V3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent V, and three equivalent Fe atoms. There are one shorter (3.07 Å) and three longer (3.18 Å) Zr–Zr bond lengths. There are three shorter (2.94 Å) and six longer (3.03 Å) Zr–V bond lengths. All Zr–Fe bond lengths are 3.06 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Fe2 cuboctahedra. All V–V bond lengths are 2.61 Å. Both V–Fe bond lengths are 2.53 Å. Fe is bonded to six equivalent Zr and six equivalent V atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent FeZr6V6 cuboctahedra, corners with twelve equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent FeZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(V2Fe)2 by Materials Project

Zr3(V2Fe)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, eight V, and four Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–V bond distances ranging from 2.94–3.07 Å. There are a spread of Zr–Fe bond distances ranging from 2.98–3.05 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. The Zr–Zr bond length is 3.03 Å. There are a spread of Zr–V bond distances ranging from 2.97–3.06 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–3.06 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, nine V, and three equivalent Fe atoms. There are two shorter (3.13 Å) and one longer (3.16 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.94–3.05 Å. There are one shorter (3.00 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are five inequivalent V sites. In the first V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with five FeZr6V4Fe2 cuboctahedra, corners with thirteen VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra. There are a spread of V–V bond distances ranging from 2.57–2.62 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) V–Fe bond lengths. In the second V site, V is bonded to six Zr, three V, and three Fe atoms to form distorted VZr6V3Fe3 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V3Fe3 cuboctahedra, faces with nine VZr6V4Fe2 cuboctahedra, and faces with nine FeZr6V4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) V–V bond lengths. There are a spread of V–Fe bond distances ranging from 2.49–2.56 Å. In the third V site, V is bonded to six equivalent Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve VZr6V4Fe2 cuboctahedra. Both V–V bond lengths are 2.59 Å. Both V–Fe bond lengths are 2.54 Å. In the fourth V site, V is bonded to six Zr, two equivalent V, and four Fe atoms to form VZr6V2Fe4 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with eight VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.58 Å) V–Fe bond lengths. In the fifth V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six VZr6V2Fe4 cuboctahedra, faces with seven FeZr6V4Fe2 cuboctahedra, and faces with eleven VZr6V4Fe2 cuboctahedra. Both V–Fe bond lengths are 2.53 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with six FeZr6V4Fe2 cuboctahedra, corners with twelve VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, faces with four equivalent FeZr6V4Fe2 cuboctahedra, and faces with fourteen VZr6V4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to six Zr and six V atoms to form FeZr6V6 cuboctahedra that share corners with eight FeZr6V4Fe2 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with six FeZr6V4Fe2 cuboctahedra, a faceface with one FeZr6V4Fe2 cuboctahedra, and faces with seventeen VZr6V4Fe2 cuboctahedra. In the third Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with eight FeZr6V6 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V4Fe2 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with six FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6V3Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVFe by Materials Project

ZrVFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Fe atoms. There are a spread of Zr–Zr bond distances ranging from 3.07–3.11 Å. There are three shorter (2.99 Å) and two longer (3.01 Å) Zr–V bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Fe atoms. There are two shorter (3.11 Å) and one longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 2.95–3.04 Å. There are a spread of Zr–Fe bond distances ranging from 2.91–2.98 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Fe atoms. The Zr–Zr bond length is 3.07 Å. There are three shorter (2.99 Å) and two longer (3.01 Å) Zr–V bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Fe atoms. There are one shorter (3.08 Å) and two longer (3.11 Å) Zr–Zr bond lengths. There are three shorter (2.99 Å) and two longer (3.01 Å) Zr–V bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six Fe atoms to form VZr6Fe6 cuboctahedra that share corners with four equivalent FeZr6V4Fe2 cuboctahedra, corners with fourteen VZr6Fe6 cuboctahedra, edges with six VZr6Fe6 cuboctahedra, faces with four equivalent VZr6V4Fe2 cuboctahedra, and faces with fourteen FeZr6V4Fe2 cuboctahedra. There are a spread of V–Fe bond distances ranging from 2.48–2.54 Å. In the second V site, V is bonded to six Zr, four V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with eight VZr6Fe6 cuboctahedra, corners with ten FeZr6V4Fe2 cuboctahedra, edges with two equivalent VZr6V4Fe2 cuboctahedra, edges with four equivalent FeZr6V2Fe4 cuboctahedra, faces with eight FeZr6V4Fe2 cuboctahedra, and faces with ten VZr6Fe6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.50–2.57 Å. Both V–Fe bond lengths are 2.58 Å. In the third V site, V is bonded to six Zr, four equivalent V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with six VZr6Fe6 cuboctahedra, corners with twelve FeZr6V4Fe2 cuboctahedra, edges with six VZr6Fe6 cuboctahedra, faces with eight equivalent VZr6V4Fe2 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. Both V–Fe bond lengths are 2.57 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four V, and two equivalent Fe atoms to form FeZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V2Fe4 cuboctahedra, corners with eight VZr6Fe6 cuboctahedra, edges with six equivalent FeZr6V4Fe2 cuboctahedra, faces with eight FeZr6V4Fe2 cuboctahedra, and faces with twelve VZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded to six Zr, two equivalent V, and four Fe atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with eight FeZr6V4Fe2 cuboctahedra, corners with ten VZr6V4Fe2 cuboctahedra, edges with two equivalent FeZr6V2Fe4 cuboctahedra, edges with four equivalent VZr6V4Fe2 cuboctahedra, faces with eight VZr6Fe6 cuboctahedra, and faces with ten FeZr6V4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.59 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗