Materials Data on ZrVCu by Materials Project

Abstract

ZrVCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. There are a spread of Zr–Zr bond distances ranging from 3.13–3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. There are two shorter (3.14 Å) and one longer (3.22 Å) Zr–Zr bond lengths. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.22 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven V, and five Cu atoms. Both Zr–Zr bond lengths are 3.14 Å. There are a spread of Zr–V bond distances ranging from 3.01–3.08 Å. There are four shorter (3.00 Å) and one longer (3.09 Å) Zr–Cu bond lengths. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five V, and seven Cu atoms. The Zr–Zr bond length is 3.13 Å. There are a spread of Zr–V bond distances ranging from 2.99–3.03 Å. There are a spread of Zr–Cu bond distances ranging from 2.99–3.07 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six Cu atoms to form distorted VZr6Cu6 cuboctahedra that share corners with four equivalent CuZr6V4Cu2 cuboctahedra, corners with fourteen VZr6Cu6 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with four equivalent VZr6V4Cu2 cuboctahedra, and faces with fourteen CuZr6V4Cu2 cuboctahedra. There are a spread of V–Cu bond distances ranging from 2.57–2.61 Å. In the second V site, V is bonded to six Zr, four V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with eight VZr6Cu6 cuboctahedra, corners with ten CuZr6V4Cu2 cuboctahedra, edges with two equivalent VZr6V4Cu2 cuboctahedra, edges with four equivalent CuZr6V2Cu4 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with ten VZr6Cu6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.44–2.72 Å. Both V–Cu bond lengths are 2.64 Å. In the third V site, V is bonded to six Zr, four equivalent V, and two equivalent Cu atoms to form distorted VZr6V4Cu2 cuboctahedra that share corners with six VZr6Cu6 cuboctahedra, corners with twelve CuZr6V4Cu2 cuboctahedra, edges with six VZr6Cu6 cuboctahedra, faces with eight equivalent VZr6V4Cu2 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. Both V–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Zr, four V, and two equivalent Cu atoms to form CuZr6V4Cu2 cuboctahedra that share corners with four equivalent CuZr6V2Cu4 cuboctahedra, corners with eight VZr6Cu6 cuboctahedra, edges with six equivalent CuZr6V4Cu2 cuboctahedra, faces with eight CuZr6V4Cu2 cuboctahedra, and faces with twelve VZr6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. In the second Cu site, Cu is bonded to six Zr, two equivalent V, and four Cu atoms to form distorted CuZr6V2Cu4 cuboctahedra that share corners with eight CuZr6V4Cu2 cuboctahedra, corners with ten VZr6V4Cu2 cuboctahedra, edges with two equivalent CuZr6V2Cu4 cuboctahedra, edges with four equivalent VZr6V4Cu2 cuboctahedra, faces with eight VZr6Cu6 cuboctahedra, and faces with ten CuZr6V4Cu2 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.59 Å) Cu–Cu bond lengths.