Materials Data on Zr2Re by Materials Project

Abstract

Zr2Re is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three Zr and six Re atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Zr–Zr bond lengths. There are two shorter (3.20 Å) and four longer (3.23 Å) Zr–Re bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Zr and four equivalent Re atoms. The Zr–Zr bond length is 2.75 Å. There are a spread of Zr–Re bond distances ranging from 2.99–3.12 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Re atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Zr–Zr bond lengths. There are a spread of Zr–Re bond distances ranging from 2.99–3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four equivalent Re atoms to form ReZr8Re4 cuboctahedra that share corners with sixteen equivalent ReZr10Re2 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with four equivalent ReZr10Re2 cuboctahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded to ten Zr and two Re atoms to form ReZr10Re2 cuboctahedra that share corners with eleven ReZr8Re4 cuboctahedra, edges with three equivalent ReZr10Re2 cuboctahedra, and faces with seven ReZr8Re4 cuboctahedra. The Re–Re bond length is 2.59 Å.