DOI: 10.17188/1739248
title: Materials Data on Ba2Ga11BiO20 by Materials Project

description: Ba2BiGa11O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.92 Å. In the second 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 2.58–2.98 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.18 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.16 Å) and two longer (2.22 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ga3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.