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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2Ag2GeSe6 by Materials Project

Ag2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.66–2.68 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.39 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SeIn2Ag2 trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Ag3(GeSe4)4 by Materials Project

Ag3In4(GeSe4)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three AgSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgGeSe4 by Materials Project

AgInGeSe4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗