Materials Data on Ba5Zn2B4(O6F)2 by Materials Project

Abstract

Ba5Zn2B4(O6F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. The Ba–F bond length is 2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.21 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.13 Å. Both Ba–F bond lengths are 2.66 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. F1- is bonded to four Ba2+ atoms to form distorted corner-sharing FBa4 tetrahedra.