Materials Data on Li3MnV(PO4)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302468· OSTI ID:1302468

Li3VMn(PO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) V–O bond lengths. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.06 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are three shorter (2.02 Å) and three longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (2.15 Å) and three longer (2.17 Å) Mn–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 two VO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V4+, and one P5+ atom to form distorted corner-sharing OLi2VP tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

• 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: 1302468
• Report Number(s): mp-774297
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-O-P-V
Li3MnV(PO4)3
crystal structure