Materials Data on Re(Te2Mo)2 by Materials Project

Abstract

Re(MoTe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.91 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.86 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.75–2.87 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.88 Å. In the second Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.90 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.50+ and two Re3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms.