Materials Data on Ca2YBiO5 by Materials Project

Abstract

Ca2YBiO5 is Aluminum carbonitride-derived structured and 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 to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–83°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 68–85°. There are a spread of Ca–O bond distances ranging from 2.29–2.42 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 BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Y–O bond distances ranging from 2.18–2.31 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Y–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids.