Materials Data on Ag3TeIO4 by Materials Project

Abstract

Ag3TeO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Ag–O bond lengths. There are one shorter (2.91 Å) and one longer (2.92 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.36–2.49 Å. The Ag–I bond length is 3.16 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.90 Å. The Ag–I bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.32–2.91 Å. The Ag–I bond length is 2.83 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ag–O bond lengths. There are one shorter (2.86 Å) and one longer (3.04 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.50 Å. The Ag–I bond length is 3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- and three I1- atoms. The Ag–O bond length is 2.31 Å. There are a spread of Ag–I bond distances ranging from 2.87–3.15 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- and two equivalent I1- atoms. There are one shorter (2.30 Å) and one longer (2.49 Å) Ag–O bond lengths. There are one shorter (2.82 Å) and one longer (2.90 Å) Ag–I bond lengths. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.