Materials Data on Ba6Tm2Ga4O15 by Materials Project
Ba6Tm2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.54–3.18 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 2.79–3.07 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 2.70–3.11 Å. In the fourth 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 2.78–3.01 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.20–2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. There is three shorter (1.88 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tm3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tm3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tm3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tm3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tm3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tm3+, and one Ga3+ atom.