Materials Data on Cs2GaP4H3O14 by Materials Project
Cs2GaP4H3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.36 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom.