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DOE OSTI2020

Materials Data on Li(Bi3O5)4 by Materials Project

Li(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Li–O bond lengths are 2.10 Å. Bi+3.25+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.25+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.25+ atoms to form corner-sharing OLiBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Bi3O8 by Materials Project

Li4Bi3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Bi–O bond distances ranging from 2.19–2.53 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent BiO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Bi–O bond distances ranging from 2.08–2.42 Å. In the third Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Bi4+ atoms to form distorted OLiBi3 trigonal pyramids that share corners with two equivalent OLi3Bi2 trigonal bipyramids, corners with two equivalent OLiBi3 trigonal pyramids, edges with two equivalent OLi3Bi2 trigonal bipyramids, and edges with two equivalent OLiBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to four Li1+ and one Bi4+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with two equivalent OLi4Bi trigonal bipyramids and edges with three equivalent OLi2Bi3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three equivalent Bi4+ atoms to form distorted OLi2Bi3 trigonal bipyramids that share corners with two equivalent OLi2Bi3 trigonal bipyramids and edges with five OLi4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and two Bi4+ atoms to form distorted OLi3Bi2 trigonal bipyramids that share corners with two equivalent OLi3Bi2 trigonal bipyramids, corners with two equivalent OLiBi3 trigonal pyramids, edges with two equivalent OLi3Bi2 trigonal bipyramids, and edges with two equivalent OLiBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiO4 by Materials Project

Li3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.14–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.05–2.56 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°.

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↗
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 LiBi4O7 by Materials Project

LiBi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–O bond lengths. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO7 pentagonal bipyramid, an edgeedge with one BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(BiO2)2 by Materials Project

Li(BiO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and faces with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Li–O bond distances ranging from 2.12–2.38 Å. Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with ten equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.50+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.

36 MATERIALS SCIENCE↗