Materials Data on SrMgF4 by Materials Project

Abstract

SrMgF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.99 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mg–F bond distances ranging from 1.93–2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. In the third Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–F bond distances ranging from 1.93–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mg–F bond distances ranging from 1.93–2.06 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the second F1- site, F1- is bonded in a distorted linear geometry to two Sr2+ and two Mg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Sr2+ and two Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the sixth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Sr2+ and two Mg2+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Mg2+ atoms. In the ninth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the tenth F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the eleventh F1- site, F1- is bonded to three Sr2+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FSr3Mg tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Mg2+ atoms. In the thirteenth F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the fourteenth F1- site, F1- is bonded in a linear geometry to two equivalent Mg2+ atoms.