Materials Data on Ta3AgO8 by Materials Project

Abstract

Ta3AgO8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.64 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 2.47–2.91 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.