Materials Data on Ca5(ReO6)2 by Materials Project

Abstract

Ca5Re2O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share edges with three equivalent ReO6 octahedra. All Ca–O bond lengths are 2.33 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (1.95 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Re–O bond distances ranging from 1.84–1.98 Å. In the third Re7+ site, Re7+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Re7+ atom to form distorted OCa4Re trigonal bipyramids that share corners with two equivalent OCa3Re tetrahedra, corners with two equivalent OCa4Re trigonal bipyramids, edges with two equivalent OCa3Re tetrahedra, and edges with three equivalent OCa4Re trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Re7+ atom to form distorted OCa3Re tetrahedra that share corners with three equivalent OCa3Re tetrahedra, corners with two equivalent OCa4Re trigonal bipyramids, an edgeedge with one OCa3Re tetrahedra, and edges with two equivalent OCa4Re trigonal bipyramids.