Materials Data on Tl2(ReSe2)3 by Materials Project
Tl2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ 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 2.53–2.67 Å. In the second Re+3.33+ site, Re+3.33+ 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 2.53–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.62 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.16–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.92 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ and two Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re+3.33+ and four Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Re+3.33+ and three Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Re+3.33+, three Tl1+, and one Se2- atom. The Se–Se bond length is 2.45 Å.