DOI: 10.17188/1713357
title: Materials Data on CsAlAs3H5O12 by Materials Project

description: CsAlAs3H5O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.50 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 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 corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is three shorter (1.71 Å) and one longer (1.79 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 two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one As5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Al3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom.