Materials Data on Li5(BiO3)4 by Materials Project

Li5(BiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–84°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–73°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four BiO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO6 octahedra, edges with four BiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two BiO6 octahedra, edges with three equivalent LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.27 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Bi–O bond distances ranging from 2.11–2.18 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Bi–O bond distances ranging from 2.15–2.19 Å. In the fourth Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Bi atoms. In the sixth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the seventh O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Bi atoms. In the ninth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the tenth O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Bi atoms.

Li₅(BiO₃)₄ 结晶于三斜晶系P-1空间群，其结构为三维骨架结构。存在5个不等价的锂（Li）晶位。在第一个锂晶位中，Li以矩形跷板式配位几何与4个氧（O）原子成键，Li–O键长分布范围为1.92~2.02 Å。在第二个锂晶位中，Li以矩形跷板式配位几何与4个氧原子成键，Li–O键长分布范围为1.91~2.02 Å。在第三个锂晶位中，Li与5个氧原子配位，形成畸变的LiO₅四方锥构型，该配位多面体与1个LiO₆八面体共角顶、与2个等价的BiO₆八面体共角顶、与2个等价的LiO₅三角双锥共角顶，同时与4个BiO₆八面体共边。共角顶八面体的倾斜角范围为20°~84°，Li–O键长分布范围为2.06~2.32 Å。在第四个锂晶位中，Li与5个氧原子配位，形成畸变的LiO₅三角双锥构型，该配位多面体与4个BiO₆八面体共角顶、与2个等价的LiO₅四方锥共角顶、与1个LiO₆八面体共边，同时与3个BiO₆八面体共边。共角顶八面体的倾斜角范围为25°~73°，Li–O键长分布范围为2.01~2.39 Å。在第五个锂晶位中，Li与6个氧原子配位，形成畸变的LiO₆八面体构型，该配位多面体与4个BiO₆八面体共角顶、与1个LiO₅四方锥共角顶、与1个LiO₆八面体共边，同时与4个BiO₆八面体共边、与1个LiO₅三角双锥共边。共角顶八面体的倾斜角范围为17°~66°，Li–O键长分布范围为2.04~2.54 Å。存在4个不等价的铋（Bi）晶位。在第一个铋晶位中，Bi与6个氧原子配位形成BiO₆八面体构型，该配位多面体与1个LiO₆八面体共角顶、与2个等价的BiO₆八面体共角顶、与1个LiO₅三角双锥共角顶，同时与2个BiO₆八面体共边、与3个等价的LiO₆八面体共边、与1个LiO₅三角双锥共边。共角顶八面体的倾斜角范围为27°~62°，Bi–O键长分布范围为2.13~2.27 Å。在第二个铋晶位中，Bi与6个氧原子配位形成BiO₆八面体构型，该配位多面体与1个LiO₆八面体共角顶、与2个等价的LiO₅四方锥共角顶、与1个LiO₅三角双锥共角顶，同时与1个LiO₆八面体共边、与3个BiO₆八面体共边、与1个LiO₅四方锥共边、与2个等价的LiO₅三角双锥共边。共角顶八面体的倾斜角为20°，Bi–O键长分布范围为2.11~2.18 Å。在第三个铋晶位中，Bi与6个氧原子配位形成BiO₆八面体构型，该配位多面体与1个LiO₆八面体共角顶、与1个LiO₅三角双锥共角顶，同时与3个BiO₆八面体共边、与3个等价的LiO₅四方锥共边。共角顶八面体的倾斜角为17°，Bi–O键长分布范围为2.15~2.19 Å。在第四个铋晶位中，Bi与6个氧原子配位形成畸变的BiO₆八面体构型，该配位多面体与1个LiO₆八面体共角顶、与2个等价的BiO₆八面体共角顶、与1个LiO₅三角双锥共角顶，同时与2个等价的BiO₆八面体共边。共角顶八面体的倾斜角范围为58°~66°，Bi–O键长分布范围为2.18~2.41 Å。存在12个不等价的氧（O）晶位。在第一个氧晶位中，O与2个Li原子和2个Bi原子配位，形成畸变边共享与角顶共享混合型的OLi₂Bi₂四面体构型。在第二个氧晶位中，O以矩形跷板式配位几何与2个Li原子和2个等价的Bi原子成键。在第三个氧晶位中，O以畸变矩形跷板式配位几何与2个Li原子和2个等价的Bi原子成键。在第四个氧晶位中，O以畸变矩形跷板式配位几何与2个Li原子和2个等价的Bi原子成键。在第五个氧晶位中，O以畸变矩形跷板式配位几何与2个Li原子和2个Bi原子成键。在第六个氧晶位中，O与2个Li原子和2个等价的Bi原子配位，形成畸变边共享与角顶共享混合型的OLi₂Bi₂三角锥构型。在第七个氧晶位中，O与2个Li原子和2个Bi原子配位，形成畸变边共享与角顶共享混合型的OLi₂Bi₂四面体构型。在第八个氧晶位中，O以矩形跷板式配位几何与2个等价的Li原子和2个等价的Bi原子成键。在第九个氧晶位中，O与2个Li原子和2个等价的Bi原子配位，形成畸变边共享与角顶共享混合型的OLi₂Bi₂三角锥构型。在第十个氧晶位中，O与2个Li原子和2个Bi原子配位，形成畸变角顶共享型OLi₂Bi₂三角锥构型。在第十一个氧晶位中，O与2个Li原子和2个Bi原子配位，形成畸变角顶共享型OLi₂Bi₂三角锥构型。在第十二个氧晶位中，O以畸变跷板式配位几何与2个Li原子和2个Bi原子成键。