DOI: 10.17188/1202931
title: Materials Data on Ca2Bi2O5 by Materials Project

description: Ca2Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second 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 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.26–2.75 Å. In the fifth 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 2.29–2.66 Å. In the sixth 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 2.31–2.87 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.99 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCaBi3 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with two OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa2Bi2 tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. 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 three OCa3Bi tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with three OCa2Bi2 trigonal pyramids, and edges with two equivalent OCa4Bi trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share a cornercorner with one OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with six OCa2Bi2 trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two OCa3Bi tetrahedra, corners with three OCa3Bi trigonal pyramids, an edgeedge with one OCa3Bi tetrahedra, an edgeedge with one OCa4Bi trigonal bipyramid, and edges with two equivalent OCa3Bi trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCa4Bi trigonal bipyramid, and an edgeedge with one OCa3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms.