DOI: 10.17188/1284682
title: Materials Data on Li2Fe(PO3)8 by Materials Project

description: Li2Fe(PO3)8 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Li2Fe(PO3)8 ribbon oriented in the (1, 0, 1) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.60–2.34 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 1.40–2.19 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.37–2.14 Å. There are eight inequivalent P sites. In the first P site, P is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.44–1.47 Å. In the second P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.33–2.08 Å. In the third P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.19–2.34 Å. In the fourth P site, P is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.43–1.54 Å. In the fifth P site, P is bonded in a 2-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.08–1.91 Å. In the sixth P site, P is bonded in a 3-coordinate geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.12–1.86 Å. In the seventh P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.26–2.10 Å. In the eighth P site, P is bonded in a 2-coordinate geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.25–2.30 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Li and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a water-like geometry to two P atoms. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a single-bond geometry to one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to one P atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom.