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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(AlSe2)2 by Materials Project

BaAl2Se4 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.40–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to two Ba2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Al2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl4Se7 by Materials Project

BaAl4Se7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.73 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 Å. In the third Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.37–2.47 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form corner-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.38–2.50 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 Al3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ba2+ and two Al3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗