Materials Data on Ca3Nd8(RuO6)4 by Materials Project

Abstract

Ca3Nd8(RuO6)4 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent RuO6 octahedra and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.86 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ru–O bond distances ranging from 1.98–2.10 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one CaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Nd3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra.