Materials Data on Ba7In2(Se3F4)2 by Materials Project

Abstract

Ba7F8(InSe3)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ba7F8 ribbons oriented in the (0, 1, 0) direction and four InSe3 ribbons oriented in the (0, 1, 0) direction. In each Ba7F8 ribbon, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.60 Å) and one longer (2.67 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.58 Å) and one longer (2.63 Å) Ba–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In each InSe3 ribbon, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+ atom.