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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Be(GaO2)2 by Materials Project

Be(GaO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(GaO2)2 by Materials Project

Be(GaO2)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeGaO3 by Materials Project

BeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.73 Å. Ga is bonded to twelve equivalent O atoms to form GaO12 cuboctahedra that share corners with twelve equivalent GaO12 cuboctahedra, faces with six equivalent GaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ga–O bond lengths are 2.45 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(GaO2)2 by Materials Project

Be(GaO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with six GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗