Materials Data on Ba2Cu5F14 by Materials Project
Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Cu–F bond distances ranging from 1.90–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FBa2Cu2 trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu2+ atoms.