Materials Data on Ca3NdF9 by Materials Project

Abstract

Ca3NdF9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.39–2.45 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.45 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ca–F bond distances ranging from 2.39–2.44 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Nd–F bond distances ranging from 2.27–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.28–2.68 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the sixth F1- site, F1- is bonded to three equivalent Ca2+ and one Nd3+ atom to form FCa3Nd tetrahedra that share corners with nine FCa3Nd tetrahedra and edges with three equivalent FCa4 tetrahedra. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the eighth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Nd tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the thirteenth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Nd tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the sixteenth F1- site, F1- is bonded to three equivalent Ca2+ and one Nd3+ atom to form a mixture of edge and corner-sharing FCa3Nd tetrahedra. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.