Materials Data on Ca5As3HO13 by Materials Project

Abstract

Ca5(AsO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom.