Materials Data on Ga12Ag2Te19 by Materials Project

Abstract

Ag2Ga12Te19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.77–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.85–3.25 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.59–2.78 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Te2- atoms. There are a spread of Ga–Te bond distances ranging from 2.51–2.63 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.76 Å. In the fourth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Te2- atoms. There are a spread of Ga–Te bond distances ranging from 2.57–2.62 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.83 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.77 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.75 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.79 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.58–2.78 Å. There are nineteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ag1+ and two Ga3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ag1+ and two Ga3+ atoms. In the nineteenth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms.