DOI: 10.17188/1729021
title: Materials Data on LiZr6MnCl14 by Materials Project

description: LiZr6Cl14Mn crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form distorted LiCl6 octahedra that share corners with four ZrMnCl5 octahedra and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–Cl bond distances ranging from 2.42–2.94 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share a cornercorner with one LiCl6 octahedra, corners with three ZrMnCl5 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. The Zr–Mn bond length is 2.42 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.82 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–50°. The Zr–Mn bond length is 2.42 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.77 Å. In the third Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share a cornercorner with one LiCl6 octahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. In the fourth Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.71 Å. In the fifth Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent LiCl6 octahedra, corners with three ZrMnCl5 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–3.02 Å. In the sixth Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–3.02 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are fourteen inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to one Li and two Zr atoms. In the third Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the sixth Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to one Li and two Zr atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to one Li and two Zr atoms. In the ninth Cl site, Cl is bonded in a 3-coordinate geometry to three Zr atoms. In the tenth Cl site, Cl is bonded in a 3-coordinate geometry to three Zr atoms. In the eleventh Cl site, Cl is bonded in a bent 150 degrees geometry to two Zr atoms. In the twelfth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Li and two Zr atoms. In the thirteenth Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the fourteenth Cl site, Cl is bonded in a 3-coordinate geometry to one Li and two Zr atoms.