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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2GeSe4 by Materials Project

Ba2GeSe4 crystallizes in the monoclinic P2_1/m 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 a spread of Ba–Se bond distances ranging from 3.34–3.72 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 3.29–3.75 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.37 Å) and two longer (2.39 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ge2Se5 by Materials Project

Ba2Ge2Se5 crystallizes in the orthorhombic Pnma 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 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ge3+ atoms.

36 MATERIALS SCIENCE↗