Title: Materials Data on Li3Sb(PO4)2 by Materials Project

Abstract

Li3Sb(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five 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 1.93–2.57 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.20 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one LiO6 octahedra, and a faceface with one SbO6 pentagonal pyramid. There are three shorter (2.04 Å) and three longer (2.40 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are three shortermore » (2.19 Å) and three longer (2.27 Å) Li–O bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.40 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are three shorter (2.16 Å) and three longer (2.39 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.54 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra and a cornercorner with one SbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–45°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Sb3+, and one P5+ atom to form distorted edge-sharing OLi2SbP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Sb3+, and one P5+ atom to form distorted edge-sharing OLi2SbP trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-759416

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; Li3Sb(PO4)2; Li-O-P-Sb

OSTI Identifier:

1291417

DOI:

https://doi.org/10.17188/1291417