Materials Data on Ba2La6Mg4Ti3WO24 by Materials Project

Abstract

Ba2Mg4La6Ti3WO24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.66 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.02 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (1.99 Å) and four longer (2.25 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the fifth Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.02 Å. There are six 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 2.35–3.01 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.85 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.38 Å) La–O bond lengths. In the fourth 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 2.37–2.94 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.93 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.91–2.19 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent MgO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, two La3+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+, one La3+, and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, three La3+, and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two La3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three La3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two La3+, and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two La3+, and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mg2+ and four La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Ti4+ atom.