Materials Data on MgCoF4 by Materials Project

Abstract

MgCoF4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.13–2.19 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.09–2.29 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.12–2.27 Å. In the second Co2+ site, Co2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Co–F bond distances ranging from 2.11–2.29 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the second F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the third F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the fourth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the fifth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of distorted corner and edge-sharing FMg2Co2 tetrahedra. In the sixth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the seventh F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra. In the eighth F1- site, F1- is bonded to two Mg2+ and two Co2+ atoms to form a mixture of corner and edge-sharing FMg2Co2 tetrahedra.