DOI: 10.17188/1680299
title: Materials Data on InAg(MoO4)2 by Materials Project

description: AgIn(MoO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–O bond distances ranging from 1.85–2.09 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six InO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.34 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with six InO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mo–O bond distances ranging from 1.80–2.21 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.70 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.04 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of In–O bond distances ranging from 2.10–2.38 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are two shorter (2.15 Å) and four longer (2.23 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Ag1+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Ag1+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mo6+ and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one In3+ atom.