Materials Data on Cu3(BiI4)4 by Materials Project

Abstract

Cu3(BiI4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four BiI6 octahedra and corners with two equivalent CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are one shorter (2.57 Å) and three longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent BiI6 octahedra and a cornercorner with one CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cu–I bond distances ranging from 2.52–2.94 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three CuI4 tetrahedra and a faceface with one BiI6 octahedra. There are a spread of Cu–I bond distances ranging from 2.55–2.67 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CuI4 tetrahedra, an edgeedge with one BiI6 octahedra, and a faceface with one CuI4 tetrahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with two equivalent CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.18 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Cu+1.33+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one Bi3+ atom. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Cu+1.33+ and two equivalent Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a water-like geometry to two Cu+1.33+ atoms.