Materials Data on Zr7V5N2 by Materials Project

Abstract

Zr7V5N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent N atoms. There are a spread of Zr–V bond distances ranging from 2.89–3.19 Å. Both Zr–N bond lengths are 2.30 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four V and two equivalent N atoms. There are two shorter (3.07 Å) and two longer (3.38 Å) Zr–V bond lengths. Both Zr–N bond lengths are 2.30 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to five V and two N atoms. There are a spread of Zr–V bond distances ranging from 2.91–3.27 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–N bond lengths. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six V atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Zr–V bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share corners with six equivalent VZr8V4 cuboctahedra, edges with six NZr6 octahedra, and faces with ten VZr6V6 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.58 Å) V–V bond lengths. In the second V site, V is bonded to seven Zr and five V atoms to form distorted VZr7V5 cuboctahedra that share corners with six VZr7V5 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.62 Å) and two longer (2.72 Å) V–V bond lengths. In the third V site, V is bonded to eight Zr and four V atoms to form distorted VZr8V4 cuboctahedra that share corners with nine VZr6V6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The V–V bond length is 2.89 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr7V5 cuboctahedra, corners with six NZr6 octahedra, edges with four equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the second N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr8V4 cuboctahedra, corners with six NZr6 octahedra, edges with two equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.