Materials Data on NaZn(PO3)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271319· OSTI ID:1271319

NaZn(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.47 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, 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: 1271319
• Report Number(s): mp-560174
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-P-Zn
NaZn(PO3)3
crystal structure