DOI: 10.17188/1283560
title: Materials Data on Ba(GaO2)2 by Materials Project

description: BaGa2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with ten GaO4 tetrahedra and edges with two GaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.70 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 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 equivalent BaO7 hexagonal pyramids and corners with four GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids 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 fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid, corners with four GaO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid and corners with four GaO4 tetrahedra. All Ga–O bond lengths are 1.87 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid, corners with four GaO4 tetrahedra, and an edgeedge with one BaO7 hexagonal pyramid. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO7 hexagonal pyramid and corners with four GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms.