DOI: 10.17188/1319419
title: Materials Data on Y2Cr3O9 by Materials Project

description: Y2Cr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.27–2.51 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 2.26–2.69 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 2.28–2.51 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 2.24–2.71 Å. In the fifth 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 2.28–2.51 Å. In the sixth 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 2.24–2.68 Å. In the seventh 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 2.26–2.65 Å. In the eighth 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 2.27–2.52 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.91–2.02 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Cr–O bond distances ranging from 1.87–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.01 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Cr–O bond distances ranging from 1.85–2.02 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.03 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Cr–O bond distances ranging from 1.84–2.01 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Cr–O bond distances ranging from 1.83–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the third O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-first O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Cr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Cr2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Cr4+ atoms.