Materials Data on Ca5As3O12F by Materials Project

Abstract

Ca5As3O12F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. The Ca–F bond length is 2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.79 Å. The Ca–F bond length is 2.36 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. The Ca–F bond length is 2.36 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6F pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one As5+ atom. F1- is bonded in a trigonal planar geometry to three Ca2+ atoms.