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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiErO2 by Materials Project

LiErO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Er–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Er3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErO2 by Materials Project

LiErO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.23 Å. Er3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.23 Å) and two longer (2.30 Å) Er–O bond lengths. O2- is bonded to two equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Er3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErO3 by Materials Project

LiErO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.83 Å. Er is bonded to twelve equivalent O atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Er–O bond lengths are 2.58 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Er atoms.

36 MATERIALS SCIENCE↗