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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaFe2Se3 by Materials Project

BaFe2Se3 crystallizes in the orthorhombic Pnma 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 3.38–3.78 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe3Se7 by Materials Project

Ba3Fe3Se7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.85 Å. Fe+2.67+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ba2+ and one Fe+2.67+ atom to form distorted corner-sharing SeBa3Fe trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe2Se3 by Materials Project

BaFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.54 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9(FeSe4)4 by Materials Project

Ba9Fe4Se16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.50 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.46 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.16–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.17–3.75 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.26–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.70 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.12–3.97 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.13–3.72 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine Se+1.62- atoms. There are a spread of Ba–Se bond distances ranging from 3.15–3.94 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.39–2.42 Å. In the third Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Se+1.62- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. There are seventeen inequivalent Se+1.62- sites. In the first Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–53°. In the third Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 46–50°. In the fourth Se+1.62- site, Se+1.62- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–53°. In the fifth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the sixth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the seventh Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the eighth Se+1.62- site, Se+1.62- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the ninth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.54 Å. In the tenth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the eleventh Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to four Ba2+, two equivalent Fe2+, and one Se+1.62- atom. The Se–Se bond length is 3.56 Å. In the twelfth Se+1.62- site, Se+1.62- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe2+ atoms. In the thirteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifteenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. There are one shorter (2.41 Å) and one longer (2.95 Å) Se–Se bond lengths. In the sixteenth Se+1.62- site, Se+1.62- is bonded in a square co-planar geometry to four Ba2+ atoms. In the seventeenth Se+1.62- site, Se+1.62- is bonded in a 4-coordinate geometry to five Ba2+ and three Se+1.62- atoms. The Se–Se bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2FeSe3 by Materials Project

Ba2FeSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, corners with three equivalent FeSe4 tetrahedra, edges with eight BaSe7 pentagonal bipyramids, edges with three equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.36–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with six BaSe7 pentagonal bipyramids, a cornercorner with one FeSe4 tetrahedra, edges with ten BaSe7 pentagonal bipyramids, and edges with four equivalent FeSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.29–3.38 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four BaSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, and edges with seven BaSe7 pentagonal bipyramids. There are a spread of Fe–Se bond distances ranging from 2.43–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one Fe2+ atom to form distorted SeBa5Fe octahedra that share corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with four equivalent SeBa5Fe octahedra, and edges with five equivalent SeBa4Fe2 pentagonal pyramids. In the third Se2- site, Se2- is bonded to four Ba2+ and two equivalent Fe2+ atoms to form distorted SeBa4Fe2 pentagonal pyramids that share corners with two equivalent SeBa5Fe octahedra, corners with two equivalent SeBa4Fe2 pentagonal pyramids, edges with five equivalent SeBa5Fe octahedra, and edges with two equivalent SeBa4Fe2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeSe2)2 by Materials Project

BaFe2Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with eight equivalent FeSe4 tetrahedra, edges with eight equivalent BaSe12 cuboctahedra, edges with eight equivalent FeSe4 tetrahedra, and faces with two equivalent BaSe12 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.69 Å) Ba–Se bond lengths. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent BaSe12 cuboctahedra, edges with four equivalent BaSe12 cuboctahedra, and edges with two equivalent FeSe4 tetrahedra. All Fe–Se bond lengths are 2.27 Å. Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗