Materials Data on Li5Zn4(BO3)4 by Materials Project

Abstract

Li5Zn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.33 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the third 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 1.38–1.41 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the third O site, O is bonded in a distorted trigonal bipyramidal geometry to three Li, one Zn, and one B atom. In the fourth O site, O is bonded to two Li, one Zn, and one B atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the sixth O site, O is bonded to one Li, two Zn, and one B atom to form distorted corner-sharing OLiZn2B trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Li, one Zn, and one B atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Zn, and one B atom.