DOI: 10.17188/1291489
title: Materials Data on NaGa3P2(HO3)4 by Materials Project

description: NaGa3P2(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.79 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three PO4 tetrahedra and edges with two GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three PO4 tetrahedra and edges with two GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.13 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with four PO4 tetrahedra and edges with two GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.19 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 five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ga3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ga3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom.