Materials Data on LiSnPO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1289185· OSTI ID:1289185

LiSnPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent SnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent SnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.73 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent SnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–85°. There are a spread of Sn–O bond distances ranging from 2.35–2.72 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SnO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and an edgeedge with one SnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–53°. There is one shorter (1.53 Å) and three longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Sn2+, and one P5+ atom to form distorted corner-sharing OLi2SnP trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1289185
• Report Number(s): mp-753939
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-P-Sn
LiSnPO4
crystal structure