Materials Data on SrCrF5 by Materials Project
SrCrF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two 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 2.39–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.54–2.92 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–F bond distances ranging from 1.87–1.93 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (1.94 Å) Cr–F bond length. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Cr–F bond distances ranging from 1.88–1.94 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cr3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Cr3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Cr3+ atoms.