Materials Data on Ba6La2Ga4O15 by Materials Project

Abstract

Ba6La2Ga4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six GaO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.82 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent GaO6 octahedra and faces with three GaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.88 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.28 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.72 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 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 a cornercorner with one GaO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.95 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.25 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+, one La3+, and one Ga3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one La3+, and one Ga3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent La3+, and one Ga3+ atom.