Materials Data on Ba10Li2Bi4O21 by Materials Project

Abstract

Li2Ba10Bi4O21 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is three shorter (1.97 Å) and one longer (2.02 Å) Li–O bond length. There are ten 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 2.80–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.06 Å. In the third 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 2.56–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fifth 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 2.67–3.23 Å. In the sixth 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 2.70–3.19 Å. In the seventh 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 2.75–3.35 Å. In the eighth 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 2.49–3.06 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.05 Å. In the tenth 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 2.87–3.09 Å. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.16 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.09–2.23 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi5+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Bi5+ atoms to form distorted OBa4Bi2 octahedra that share corners with two OBa5Bi octahedra and faces with four OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ba2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded to five Ba2+ and one Bi5+ atom to form a mixture of distorted face and corner-sharing OBa5Bi octahedra. The corner-sharing octahedra tilt angles range from 10–57°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and four Ba2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the eleventh O2- site, O2- is bonded to five Ba2+ and one Bi5+ atom to form a mixture of distorted face and corner-sharing OBa5Bi octahedra. The corner-sharing octahedra tilt angles range from 10–54°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi5+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Bi5+ atom.