Materials Data on Ca5ThF14 by Materials Project
Ca5ThF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.37–2.46 Å. In the second 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 2.24–2.48 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 2.33–2.46 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 2.33–2.46 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 2.22–2.52 Å. Th4+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.70 Å. There are fourteen 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 three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with thirteen FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. 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 in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the ninth 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 FCa3Th tetrahedra. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with ten FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.