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DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.03 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiBO4 by Materials Project

Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.56 Å) B–O bond length. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi(BO3)2 by Materials Project

Li2Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one B, and one Bi atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, one B, and two equivalent Bi atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the sixth O site, O is bonded in a distorted linear geometry to one Li, one B, and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Bi2(BO3)4 by Materials Project

Li5Bi2(BO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second 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 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the fourth 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 1.92–2.02 Å. In the fifth 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 1.96–2.16 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.76 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi+3.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and two Bi+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.34 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiBO4 by Materials Project

Li2BBiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(BO3)2 by Materials Project

Li3Bi(BO3)2 crystallizes in the triclinic P-1 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 LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra, corners with four LiO4 tetrahedra, 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 LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi5B3O13 by Materials Project

Li2B3Bi5O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.91–2.47 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.44 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid, edges with four equivalent BiO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.55 Å. In the fourth Bi3+ site, Bi3+ 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 edges with four equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.32–2.59 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.53 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+, one B3+, and one Bi3+ atom to form distorted corner-sharing OLi2BiB tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi4 tetrahedra, corners with three equivalent OLi3BiB trigonal bipyramids, and edges with two equivalent OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded to three equivalent Li1+, one B3+, and one Bi3+ atom to form distorted OLi3BiB trigonal bipyramids that share corners with three equivalent OBi4 tetrahedra, corners with two equivalent OLi3BiB trigonal bipyramids, and edges with two equivalent OLi3BiB trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiBO5 by Materials Project

Li2BBiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.16 Å) and two longer (2.30 Å) Li–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All B–O bond lengths are 1.49 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.04 Å) and four longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi2B2O7 by Materials Project

Li2B2Bi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.98–2.72 Å. In the second 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 1.93–2.74 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(BO3)2 by Materials Project

Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with three equivalent BiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent BiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.10–2.62 Å. In the third 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 1.89–2.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.44 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi4B3O11 by Materials Project

LiB3Bi4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.26 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(BO3)2 by Materials Project

Li3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent LiO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.28–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.92–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.42 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(BO3)2 by Materials Project

Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second 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 2.00–2.13 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗