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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2LaBeO5 by Materials Project

Ca2BeLaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.79 Å. Be is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.64 Å) Be–O bond length. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Ca, one Be, and one La atom. In the third O site, O is bonded to four equivalent Ca and two equivalent La atoms to form distorted corner-sharing OCa4La2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the fourth O site, O is bonded in a 1-coordinate geometry to three equivalent Ca, one Be, and two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa2BeO5 by Materials Project

CaBeLa2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.85 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three La3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three La3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four La3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three La3+ atoms.

36 MATERIALS SCIENCE↗