DOI: 10.17188/1728406
title: Materials Data on Li5Fe2P2(CO7)2 by Materials Project

description: Li5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–74°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–74°. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.73 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–80°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–80°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.61 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe+2.50+ and one C4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted L-shaped geometry to one Fe+2.50+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.50+, and one C4+ atom.