Materials Data on IrRhBr6N5Cl by Materials Project

Abstract

IrRhN5Br6Cl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two IrRhN5Br6Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.44–2.57 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.45–2.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 6-coordinate geometry to five N+1.40- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.73–2.07 Å. The Rh–Cl bond length is 2.53 Å. In the second Rh3+ site, Rh3+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Rh–N bond distances ranging from 1.74–2.04 Å. There are seven inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the second N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Rh3+ and one Br atom. The N–Br bond length is 1.91 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Rh3+ and one Br atom. The N–Br bond length is 2.40 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Rh3+ and two equivalent Br atoms. Both N–Br bond lengths are 1.99 Å. In the fifth N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to two equivalent Br atoms. Both N–Br bond lengths are 1.93 Å. In the seventh N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the second Br site, Br is bonded in a bent 120 degrees geometry to one Ir5+ and one N+1.40- atom. In the third Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the fifth Br site, Br is bonded in a distorted trigonal non-coplanar geometry to one Ir5+ and two equivalent N+1.40- atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the seventh Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ atom. In the eighth Br site, Br is bonded in an L-shaped geometry to one Ir5+ and one N+1.40- atom. In the ninth Br site, Br is bonded in a distorted trigonal planar geometry to one Ir5+ and two equivalent N+1.40- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+1.40- atom.