Materials Data on BaCr2(RuO3)4 by Materials Project

Abstract

BaCr2(RuO3)4 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.20 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.14 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (3.18 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.76 Å) and four longer (3.15 Å) Ba–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. There are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, edges with two CrO6 octahedra, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 1.93–2.09 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 1.96–2.08 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent RuO6 octahedra, edges with two CrO6 octahedra, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Ru4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Cr3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded to one Ba2+ and three Ru4+ atoms to form distorted OBaRu3 trigonal pyramids that share corners with three equivalent OBaRu3 trigonal pyramids and edges with two OBaCrRu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Cr3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Ru4+ atoms. In the eighth O2- site, O2- is bonded to one Ba2+, one Cr3+, and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBaCrRu2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two Cr3+, and one Ru4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ru4+ atoms. In the twelfth O2- site, O2- is bonded to one Ba2+ and three Ru4+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.