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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(GaSe2)2 by Materials Project

BaGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.45 Å) Ba–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Ga2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GaSe4 by Materials Project

Ba2GaSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se+1.75- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, corners with three GaSe4 tetrahedra, edges with two equivalent BaSe7 pentagonal bipyramids, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ga–Se bond distances ranging from 2.40–2.48 Å. In the second Ga3+ site, Ga3+ is bonded to four Se+1.75- atoms to form GaSe4 tetrahedra that share corners with two equivalent BaSe7 pentagonal bipyramids and corners with two equivalent GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.49 Å. There are eight inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one Se+1.75- atom. In the fifth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the sixth Se+1.75- site, Se+1.75- is bonded to five Ba2+ and one Ga3+ atom to form distorted SeBa5Ga octahedra that share corners with two equivalent SeBa5Ga octahedra, a cornercorner with one SeBa4Ga trigonal bipyramid, and edges with two equivalent SeBa5Ga octahedra. The corner-sharing octahedral tilt angles are 16°. In the seventh Se+1.75- site, Se+1.75- is bonded to four Ba2+ and one Ga3+ atom to form distorted SeBa4Ga trigonal bipyramids that share a cornercorner with one SeBa5Ga octahedra, corners with two equivalent SeBa4Ga trigonal bipyramids, and edges with two equivalent SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. In the eighth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGa4Se7 by Materials Project

BaGa4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.49–4.01 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.53 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.50 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.54 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(GaSe4)2 by Materials Project

Ba5Ga2Se8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 3.15–3.81 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 3.24–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.63–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.40–2.53 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Ga–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗