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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 Li3BiO3 by Materials Project

Li3BiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the sixth 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 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the twelfth 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 1.98–2.55 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.12 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.14 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.10 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form OLi4Bi square pyramids that share a cornercorner with one OLi5Bi octahedra, edges with three OLi5Bi octahedra, and an edgeedge with one OLi4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the eighth O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form OLi4Bi trigonal bipyramids that share corners with two OLi5Bi octahedra and corners with two equivalent OLi4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form OLi5Bi octahedra that share corners with three OLi4Bi trigonal bipyramids, edges with three OLi5Bi octahedra, and edges with two equivalent OLi4Bi square pyramids. In the eleventh O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with two equivalent OLi5Bi octahedra, corners with two equivalent OLi4Bi trigonal bipyramids, an edgeedge with one OLi5Bi octahedra, and an edgeedge with one OLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 28–67°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form distorted OLi5Bi octahedra that share a cornercorner with one OLi4Bi square pyramid, a cornercorner with one OLi4Bi trigonal bipyramid, edges with two equivalent OLi5Bi octahedra, an edgeedge with one OLi4Bi square pyramid, and an edgeedge with one OLi4Bi trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7BiO6 by Materials Project

Li7BiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–62°. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent BiO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.18–2.54 Å. In the fourth 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 2.07–2.72 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Li–O bond distances ranging from 1.86–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO6 octahedra, edges with four LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLi5Bi pentagonal pyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OLi6Bi pentagonal bipyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
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 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 Li3BiO3 by Materials Project

Li3BiO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.16 Å. O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7BiO6 by Materials Project

Li7BiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one BiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent BiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.54 Å) Li–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.18 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8BiO6 by Materials Project

Li8BiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li site, Li is bonded to six equivalent O atoms to form distorted LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.56 Å) Li–O bond lengths. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Bi–O bond lengths are 2.28 Å. O is bonded in a 7-coordinate geometry to six Li and one Bi atom.

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 Li4Bi2O5 by Materials Project

Li4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.84 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.88 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 2.11–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra.

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↗