Materials Data on Ca2NdF7 by Materials Project

Abstract

Ca2NdF7 crystallizes in the monoclinic Cm 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 2.37–2.44 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 2.30–2.46 Å. In the third 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 2.32–2.44 Å. In the fourth 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 2.36–2.46 Å. In the fifth 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 2.37–2.51 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 2.38–2.46 Å. There are three inequivalent Nd3+ sites. In the first 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 2.26–2.79 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 2.29–2.68 Å. In the third 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 2.28–2.72 Å. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the sixth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the tenth F1- site, F1- is bonded in a 4-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 in a 4-coordinate geometry to four Nd3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent 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 in a 4-coordinate geometry to four Nd3+ atoms. In the seventeenth 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 eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the nineteenth F1- site, F1- is bonded to three equivalent Ca2+ and one Nd3+ atom to form a mixture of corner and edge-sharing FCa3Nd tetrahedra. In the twentieth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the twenty-first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.