Materials Data on Ba2CaCr2F14 by Materials Project

Abstract

Ba2CaCr2F14 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two Ba2CaCr2F14 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 1-coordinate geometry to two F1- atoms. There are one shorter (2.40 Å) and one longer (2.80 Å) Ba–F bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.15–2.54 Å. Cr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.81–1.90 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Ca2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Cr4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Cr4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one Cr4+ atom.