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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.22–2.37 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.20–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O site, O is bonded to four Li and two equivalent Bi atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent BiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–O bond distances ranging from 1.96–2.32 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.27 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Li and two equivalent Bi atoms to form OLi4Bi2 octahedra that share corners with two equivalent OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 trigonal bipyramids, edges with two equivalent OLi4Bi2 octahedra, and edges with eight equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to three equivalent Li and two equivalent Bi atoms to form OLi3Bi2 trigonal bipyramids that share corners with two equivalent OLi4Bi2 octahedra, corners with six equivalent OLi3Bi2 trigonal bipyramids, edges with four equivalent OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.63 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.24–2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O site, O is bonded to four Li and two Bi atoms to form a mixture of distorted corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five equivalent BiO4 tetrahedra and corners with seven equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. Bi is bonded to four O atoms to form BiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with ten equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Li and one Bi atom to form corner-sharing OLi3Bi tetrahedra. In the second O site, O is bonded to two equivalent Li and two equivalent Bi atoms to form corner-sharing OLi2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.88 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.93 Å) and one longer (1.95 Å) Li–O bond length. Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are two inequivalent O sites. In the first O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of corner and edge-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with four LiO6 octahedra, corners with four BiO6 octahedra, edges with three LiO6 octahedra, edges with three BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–86°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with four BiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with six BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.36 Å) and four longer (2.40 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°. In the second O site, O is bonded to three Li and two Bi atoms to form OLi3Bi2 square pyramids that share corners with six OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–85°. In the third O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°.

36 MATERIALS SCIENCE↗