Materials Data on GaP2O9 by Materials Project

Abstract

GaP2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.00 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.09 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. 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 three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-first O site, O is bonded in a single-bond geometry to one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Ga atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Ga atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ga atom.