DOI: 10.17188/1194502
title: Materials Data on AgMo3P3O16 by Materials Project

description: Mo3AgP3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.70–2.05 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.33+, one Ag1+, and one P5+ atom.