Materials Data on CsRe6Se8I3 by Materials Project
CsRe6Se8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four Se2- and five I1- atoms. There are a spread of Cs–Se bond distances ranging from 4.04–4.17 Å. There are a spread of Cs–I bond distances ranging from 3.99–4.25 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4I square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.88 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.87 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom.