Materials Data on CsTc3(Se2Br)2 by Materials Project

Abstract

CsTc3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.32 Å. There are a spread of Cs–Br bond distances ranging from 3.75–4.02 Å. There are three inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form TcSe4Br square pyramids that share a cornercorner with one TcSe5 square pyramid and edges with four TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.54 Å. The Tc–Br bond length is 2.62 Å. In the second Tc3+ site, Tc3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing TcSe4Br square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.53 Å. The Tc–Br bond length is 2.60 Å. In the third Tc3+ site, Tc3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Tc3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Tc3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Tc3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tc3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Tc3+ atom.