DOI: 10.17188/1711979
title: Materials Data on CsGaAs3H5O12 by Materials Project

description: CsGaAs3H5O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cs1+ is bonded to two H1+ and ten O2- atoms to form distorted CsH2O10 cuboctahedra that share corners with ten AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are one shorter (3.34 Å) and one longer (3.37 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.16–3.52 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent CsH2O10 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 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 four equivalent CsH2O10 cuboctahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.71 Å) and two longer (1.76 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 CsH2O10 cuboctahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CsH2O10 cuboctahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of As–O bond distances ranging from 1.71–1.77 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one As5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one As5+ atom.