Materials Data on NaLiZnP2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1283068· OSTI ID:1283068

LiNaZnP2O7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with six equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.46–2.62 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, 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: 1283068
• Report Number(s): mp-676483
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Na-O-P-Zn
NaLiZnP2O7
crystal structure