Materials Data on K2OsCBr5O by Materials Project

Abstract

K2OsCOBr5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.03 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.54–4.00 Å. Os1+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Os–Br bond distances ranging from 2.52–2.64 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ and two Br1- atoms. There are one shorter (3.47 Å) and one longer (3.51 Å) O–Br bond lengths. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom.