Materials Data on CaMnF4 by Materials Project

Abstract

CaMnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.63 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Ca2+ and two Mn2+ atoms to form distorted corner-sharing FCa2Mn2 tetrahedra.