Materials Data on LiZn(ClO)3 by Materials Project

Abstract

LiZn(OCl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There are one shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are one shorter (2.39 Å) and one longer (2.65 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to two O and two Cl atoms. There are one shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. There are one shorter (2.46 Å) and one longer (2.54 Å) Li–Cl bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Li–O bond distances ranging from 1.90–2.23 Å. The Li–Cl bond length is 2.52 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two O and two Cl atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.71 Å) Li–Cl bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.37 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.35 Å. In the third Zn site, Zn is bonded to four Cl atoms to form distorted corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.41 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.18–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.38 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one O and one Cl atom. The O–Cl bond length is 2.42 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 2.34 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Cl atom. The O–Cl bond length is 1.66 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zn atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to one Li and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two Li and one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn and one O atom. In the ninth Cl site, Cl is bonded in a distorted L-shaped geometry to one Zn and one O atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eleventh Cl site, Cl is bonded in a distorted trigonal pyramidal geometry to three Li and one Zn atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one Zn atom.