DOI: 10.17188/1291685
title: Materials Data on Li2Fe12P7 by Materials Project

description: Li2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to twelve Fe and six P atoms. There are a spread of Li–Fe bond distances ranging from 2.96–3.05 Å. All Li–P bond lengths are 2.77 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to nine Fe and six P atoms. There are a spread of Li–Fe bond distances ranging from 2.93–3.00 Å. There are four shorter (2.72 Å) and two longer (2.73 Å) Li–P bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to one Li and four P atoms to form distorted FeLiP4 tetrahedra that share corners with twelve FeLiP4 tetrahedra, edges with three FeLi3P4 tetrahedra, and faces with three FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.24 Å. In the second Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with twelve FeLi3P4 tetrahedra, edges with eight FeLi3P4 tetrahedra, and faces with six FeLiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the third Fe site, Fe is bonded to one Li and four P atoms to form distorted FeLiP4 tetrahedra that share corners with twelve FeLiP4 tetrahedra, edges with three FeLi3P4 tetrahedra, and faces with three FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.24 Å. In the fourth Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with twelve FeLi3P4 tetrahedra, edges with eight FeLiP4 tetrahedra, and faces with six FeLiP4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with twelve FeLiP4 tetrahedra, edges with eight FeLi3P4 tetrahedra, and faces with six FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the sixth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.47 Å. In the seventh Fe site, Fe is bonded to one Li and four P atoms to form distorted FeLiP4 tetrahedra that share corners with twelve FeLiP4 tetrahedra, edges with three FeLi3P4 tetrahedra, and faces with three FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.24 Å. In the eighth Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with fourteen FeLiP4 tetrahedra, edges with seven FeLi3P4 tetrahedra, and faces with five FeLiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.27 Å. In the ninth Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with fourteen FeLiP4 tetrahedra, edges with seven FeLi3P4 tetrahedra, and faces with five FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.28 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.47 Å. In the eleventh Fe site, Fe is bonded to three Li and four P atoms to form distorted FeLi3P4 tetrahedra that share corners with fourteen FeLiP4 tetrahedra, edges with seven FeLiP4 tetrahedra, and faces with five FeLi3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.27 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.47 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Li and seven Fe atoms.