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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiBiO2 by Materials Project

LiBiO2 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two LiBiO2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiO2 by Materials Project

LiBiO2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LiBiO2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent BiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and edges with four equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.97 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with four equivalent BiO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and edges with four equivalent BiO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.47 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗