Materials Data on Ba2Fe2CuF14 by Materials Project

Abstract

Ba2Fe2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.28 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.34 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.34 Å. In the fourth Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.18 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.16 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.16 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) Cu–F bond length. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Fe atom. In the thirteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fourteenth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the fifteenth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the sixteenth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the seventeenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the nineteenth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-first F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the twenty-second F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the twenty-third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-fourth F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Cu atom. In the twenty-fifth F site, F is bonded in a distorted single-bond geometry to one Ba and one Cu atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the twenty-seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom. In the twenty-eighth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom.