Materials Data on Ca4ThF12 by Materials Project

Abstract

Ca4ThF12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.83 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 2.31–2.55 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 2.32–2.54 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 2.30–2.69 Å. Th4+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.63 Å. There are twelve 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 to three equivalent Ca2+ and one Th4+ atom to form a mixture of distorted corner and edge-sharing FCa3Th tetrahedra. 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 in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eighth 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 ninth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Th4+ atom.