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BeO is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form corner-sharing BeO4 tetrahedra. All Be–O bond lengths are 1.66 Å. O2- is bonded to four equivalent Be2+ atoms to form corner-sharing OBe4 tetrahedra.
BeO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.82 Å. O2- is bonded to six equivalent Be2+ atoms to form a mixture of edge and corner-sharing OBe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
BeO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form corner-sharing BeO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Be–O bond length. O2- is bonded to four equivalent Be2+ atoms to form corner-sharing OBe4 tetrahedra.
BeO2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BeO2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.62 Å. In the second Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There is two shorter (1.58 Å) and two longer (1.62 Å) Be–O bond length. In the third Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.62 Å. In the fourth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.63 Å. In the fifth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.62 Å. In the sixth Be site, Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.62 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Be atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Be atoms.
BeO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be is bonded to four O atoms to form corner-sharing BeO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.60 Å) Be–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Be atoms.