Materials Data on Re5(NiAs6)2 by Materials Project

Abstract

Ni2Re5As12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with five equivalent NiAs6 octahedra, a cornercorner with one AsRe3As tetrahedra, and edges with four ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Re–As bond distances ranging from 2.50–2.57 Å. In the second Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with four equivalent NiAs6 octahedra, a cornercorner with one AsReNi2As tetrahedra, edges with four ReAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Re–As bond distances ranging from 2.48–2.58 Å. In the third Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with eight ReAs6 octahedra, corners with four equivalent AsReNi2As tetrahedra, and edges with two equivalent ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.47 Å) and four longer (2.53 Å) Re–As bond lengths. Ni2+ is bonded to six As+1.67- atoms to form NiAs6 octahedra that share corners with nine ReAs6 octahedra, corners with two equivalent AsRe3As tetrahedra, edges with two equivalent NiAs6 octahedra, and a faceface with one ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ni–As bond distances ranging from 2.33–2.48 Å. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded to one Re+3.20+, two equivalent Ni2+, and one As+1.67- atom to form distorted AsReNi2As tetrahedra that share corners with three ReAs6 octahedra and corners with two equivalent AsReNi2As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.60 Å. In the second As+1.67- site, As+1.67- is bonded to three Re+3.20+ and one As+1.67- atom to form distorted AsRe3As tetrahedra that share a cornercorner with one ReAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with four equivalent AsRe3As tetrahedra, and an edgeedge with one AsRe3As tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. In the third As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to two equivalent Re+3.20+, two equivalent Ni2+, and one As+1.67- atom. The As–As bond length is 2.57 Å. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one Ni2+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one As+1.67- atom. In the sixth As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to three Re+3.20+, one Ni2+, and one As+1.67- atom. The As–As bond length is 2.60 Å.