DOI: 10.17188/1750803
title: Materials Data on Fe(Mo3Se4)2 by Materials Project

description: Fe(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.76 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Fe–Se bond distances ranging from 2.42–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.