Materials Data on Mo2RuSe4 by Materials Project

Abstract

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with four 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 2.49–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mo3+ and two equivalent Ru2+ 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 three Mo3+ and one Ru2+ atom.