DOI: 10.17188/1339682
title: Materials Data on Ba2ZnFe2F14 by Materials Project

description: Ba2Fe2ZnF14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent ZnF6 octahedra, a faceface with one FeF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.87–2.12 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–F bond distances ranging from 1.81–2.00 Å. Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with three BaF12 cuboctahedra, corners with three FeF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one FeF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 1.97–2.10 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the fourth F site, F is bonded in a distorted water-like geometry to two equivalent Ba, one Fe, and one Zn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Fe, and one Zn atom. In the eighth F site, F is bonded in a 2-coordinate geometry to two equivalent Ba, one Fe, and one Zn atom. In the ninth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted water-like geometry to one Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to two Ba and one Zn atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ba atoms. In the fourteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Ba, one Fe, and one Zn atom.