DOI: 10.17188/1282938
title: Materials Data on Ba8Bi2F17 by Materials Project

description: Ba8Bi2F17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.80 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.76 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.74 Å. In the fourth Ba site, Ba is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.72 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. In the sixth Ba site, Ba is bonded in a distorted pentagonal planar geometry to five F atoms. There are a spread of Ba–F bond distances ranging from 2.60–2.73 Å. In the seventh Ba site, Ba is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the eighth Ba site, Ba is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.92 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Bi–F bond distances ranging from 2.64–2.71 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Bi–F bond distances ranging from 2.57–2.81 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the second F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fifth F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the sixth F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Ba atoms. In the seventh F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the eighth F site, F is bonded to one Ba and three equivalent Bi atoms to form a mixture of edge and corner-sharing FBaBi3 tetrahedra. In the ninth F site, F is bonded to four Ba atoms to form corner-sharing FBa4 tetrahedra. In the tenth F site, F is bonded to three equivalent Ba and one Bi atom to form FBa3Bi tetrahedra that share corners with fifteen FBaBi3 tetrahedra and edges with six FBa3Bi tetrahedra. In the eleventh F site, F is bonded to one Ba and three equivalent Bi atoms to form a mixture of edge and corner-sharing FBaBi3 tetrahedra. In the twelfth F site, F is bonded to one Ba and three equivalent Bi atoms to form FBaBi3 tetrahedra that share corners with sixteen FBa3Bi tetrahedra and edges with three equivalent FBaBi3 tetrahedra. In the thirteenth F site, F is bonded to three equivalent Ba and one Bi atom to form a mixture of edge and corner-sharing FBa3Bi tetrahedra. In the fourteenth F site, F is bonded to four Ba atoms to form FBa4 tetrahedra that share corners with ten FBaBi3 tetrahedra and edges with three equivalent FBa4 tetrahedra. In the fifteenth F site, F is bonded to one Ba and three equivalent Bi atoms to form a mixture of edge and corner-sharing FBaBi3 tetrahedra. In the sixteenth F site, F is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba and one Bi atom. In the seventeenth F site, F is bonded to four Ba atoms to form FBa4 tetrahedra that share corners with ten FBaBi3 tetrahedra and edges with three equivalent FBa4 tetrahedra.