Materials Data on K8Rh3(Br9O5)2 by Materials Project

Abstract

K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two O2- and seven Br atoms. There are one shorter (3.21 Å) and one longer (3.49 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.29–3.43 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three Br atoms. The K–O bond length is 3.06 Å. There are a spread of K–Br bond distances ranging from 3.34–3.43 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.52 Å) and four longer (2.53 Å) Rh–Br bond lengths. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.49–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.47 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br atom. The O–Br bond length is 1.69 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the second Br site, Br is bonded in a distorted L-shaped geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the sixth Br site, Br is bonded in a trigonal non-coplanar geometry to one Rh4+ and two equivalent O2- atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to two equivalent K1+ and one Rh4+ atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.