DOI: 10.17188/1284449
title: Materials Data on Li2CrP2O7 by Materials Project

description: Li2CrP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.20 Å. There are one shorter (1.80 Å) and one longer (2.21 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.30–2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cr2+ and two O2- atoms. The Li–Cr bond length is 2.16 Å. There are one shorter (1.85 Å) and one longer (2.24 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–1.93 Å. In the second Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to two Li1+ and four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.25 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 0.99–2.24 Å. In the third P5+ site, P5+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.38 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.14–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Cr2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.