Materials Data on Tc4Br7O by Materials Project

Abstract

Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.