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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba7Ga5AgSe15 by Materials Project

Ba7AgGa5Se15 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.94 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 trigonal pyramids that share corners with four GaSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.96 Å) Ag–Se bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are one shorter (2.36 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.45 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.44 Å) and one longer (2.46 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Ba2+, one Ag1+, and one Ga3+ atom to form corner-sharing SeBa3GaAg trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form corner-sharing SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ga5AgSe12 by Materials Project

Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.43 Å. There are a spread of Ba–Se bond distances ranging from 3.36–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.42 Å. There are a spread of Ba–Se bond distances ranging from 3.37–3.78 Å. Ag1+ is bonded to four Ba2+ and four Se2- atoms to form distorted AgBa4Se4 tetrahedra that share corners with four GaSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the fourth Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗