Materials Data on Ca9Y3(CoO6)4 by Materials Project

Abstract

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.54 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with four OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with four OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Y, and one Co atom. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the eighth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with three OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with two OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with thirteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with four OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with two OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids.