DOI: 10.17188/1687659
title: Materials Data on Na3Sr4Cr5F26 by Materials Project

description: Na3Sr4Cr5F26 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.51–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are four shorter (2.36 Å) and four longer (2.91 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.27–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.62 Å. There are four inequivalent Sr2+ sites. In the first 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 2.47–2.86 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 2.40–2.91 Å. In the third 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 2.50–2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.47–2.92 Å. There are five 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 48°. There are a spread of Cr–F bond distances ranging from 1.93–1.99 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 29°. There are a spread of Cr–F bond distances ranging from 1.93–1.96 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 31°. There are a spread of Cr–F bond distances ranging from 1.91–1.98 Å. In the fourth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–F bond distances ranging from 1.92–2.00 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Cr–F bond distances ranging from 1.89–1.99 Å. There are twenty-six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the ninth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form distorted corner-sharing FNa2SrCr tetrahedra. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sr2+ and one Cr3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, and one Cr3+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr3+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one Cr3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Cr3+ atom. In the twentieth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Cr3+ atom. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Cr3+ atoms. In the twenty-fourth F1- site, F1- is bonded to two Na1+, one Sr2+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing FNa2SrCr tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Cr3+ atom.