Materials Data on Sr2Cr2O7 by Materials Project

Abstract

Sr2Cr2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.82 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.68–1.81 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Cr5+ atom to form distorted edge-sharing OSr3Cr tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Cr5+ atom.