Materials Data on YCr3O9 by Materials Project

Abstract

YCr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.59 Å. There are twelve inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Cr–O bond distances ranging from 1.60–1.74 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.07 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fifth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the sixth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the seventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Cr–O bond distances ranging from 1.60–1.73 Å. In the eighth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. In the ninth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the tenth Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the eleventh Cr5+ site, Cr5+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the twelfth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Cr5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Cr5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Cr5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twenty-seventh O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the twenty-ninth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-first O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Cr5+ atom. In the thirty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Y3+ and two Cr5+ atoms.