Materials Data on Be(GaO2)2 by Materials Project

Abstract

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.