Materials Data on In2Ag3(PO4)3 by Materials Project

Abstract

Ag3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.99 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ag–O bond distances ranging from 2.38–2.65 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–O bond distances ranging from 2.14–2.30 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 AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom.