Materials Data on Re2MoSe4 by Materials Project

Abstract

MoRe2Se4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, an edgeedge with one MoSe5 square pyramid, and edges with four ReSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. In the second Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share a cornercorner with one MoSe5 square pyramid, corners with three ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the fourth Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two ReSe5 square pyramids, edges with two MoSe5 square pyramids, and edges with three ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo2+ and three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo2+ and two Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo2+ and one Re3+ atom. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms.