Materials Data on Ca13Y6F43 by Materials Project

Abstract

Ca13Y6F43 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.93 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.57 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.48 Å. In the fifth Ca site, Ca is bonded in a distorted q6 geometry to nine F atoms. There are six shorter (2.48 Å) and three longer (2.54 Å) Ca–F bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Y–F bond distances ranging from 2.26–2.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Y–F bond distances ranging from 2.23–2.48 Å. There are fifteen inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Ca and two Y atoms. In the second F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the third F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to one Ca and two Y atoms. In the sixth F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the ninth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the tenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the eleventh F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the twelfth F site, F is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Y atoms. In the thirteenth F site, F is bonded to three Ca and one Y atom to form a mixture of edge and corner-sharing FCa3Y tetrahedra. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Ca and two equivalent Y atoms. In the fifteenth F site, F is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.