Materials Data on Mo2RuSe4 by Materials Project

Abstract

Mo2RuSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.68 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.48–2.66 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share a cornercorner with one RuSe5 square pyramid, corners with three MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.48–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Mo3+ and two Ru2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms.