Materials Data on Cr7Se10 by Materials Project

Abstract

Cr7Se10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cr7Se10 sheets oriented in the (1, 0, 0) direction. there are seven inequivalent Cr+2.86+ sites. In the first Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the second Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.51–2.64 Å. In the third Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the fourth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. In the fifth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.46–2.70 Å. In the sixth Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–Se bond distances ranging from 2.55–2.63 Å. In the seventh Cr+2.86+ site, Cr+2.86+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–Se bond distances ranging from 2.58–2.61 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+2.86+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+2.86+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+2.86+ atoms. In the seventh Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 square pyramids. In the eighth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Cr+2.86+ atoms to form a mixture of distorted corner and edge-sharing SeCr5 trigonal bipyramids.