Title: Materials Data on Li5Mn2Co2(PO4)4 by Materials Project

Abstract

Li5Mn2Co2(PO4)4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 2.08–2.52 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with three LiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–76°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two PO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distancesmore » ranging from 2.03–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with three LiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–76°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Mn–O bond distances ranging from 2.14–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Mn–O bond distances ranging from 2.15–2.39 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.10–2.48 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.11–2.45 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 a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. 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 a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Sun May 03 00:00:00 EDT 2020

Other Number(s):

mp-1177107

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li5Mn2Co2(PO4)4; Co-Li-Mn-O-P

OSTI Identifier:

1711176

DOI:

https://doi.org/10.17188/1711176