Materials Data on NaGa2P2O9 by Materials Project

NaGa2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom.