Materials Data on Ca2YSbO5 by Materials Project

Abstract

Ca2YSbO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.30–2.69 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one SbO5 square pyramid, corners with four YO4 tetrahedra, and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.35 Å. In the fourth 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 2.30–2.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent YO4 tetrahedra and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share a cornercorner with one SbO5 square pyramid, corners with two equivalent YO4 tetrahedra, and corners with four CaO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one YO4 tetrahedra and corners with two CaO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.03–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form corner-sharing OCa2Y2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Y3+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Y3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form distorted corner-sharing OCa2Sb2 tetrahedra.