Title: Materials Data on Li9(NiO4)2 by Materials Project

Abstract

Li9(NiO4)2 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent NiO4more » tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four NiO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent NiO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.79–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the second O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form OLi5Ni octahedra that share corners with three OLi5Ni octahedra, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–59°. In the third O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with two OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and edges with two OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the fourth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with five OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, an edgeedge with one OLi4Ni square pyramid, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–65°. In the fifth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni square pyramids that share corners with three OLi5Ni octahedra, corners with two OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, and edges with four OLi4Ni trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. In the sixth O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, a cornercorner with one OLi4Ni square pyramid, corners with three OLi4Ni trigonal bipyramids, an edgeedge with one OLi5Ni octahedra, edges with two equivalent OLi4Ni square pyramids, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–63°. In the seventh O2- site, O2- is bonded to four Li1+ and one Ni+3.50+ atom to form distorted OLi4Ni trigonal bipyramids that share corners with three OLi5Ni octahedra, corners with four OLi4Ni trigonal bipyramids, edges with three OLi5Ni octahedra, and an edgeedge with one OLi4Ni square pyramid. The corner-sharing octahedra tilt angles range from 57–64°. In the eighth O2- site, O2- is bonded to five Li1+ and one Ni+3.50+ atom to form distorted OLi5Ni octahedra that share a cornercorner with one OLi5Ni octahedra, corners with two equivalent OLi4Ni square pyramids, corners with three OLi4Ni trigonal bipyramids, edges with five OLi5Ni octahedra, and an edgeedge with one OLi4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-775731

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; Li9(NiO4)2; Li-Ni-O

OSTI Identifier:

1303465

DOI:

https://doi.org/10.17188/1303465