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.