Materials Data on Zn3(PO6)2 by Materials Project

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

DOI:https://doi.org/10.17188/1679587· OSTI ID:1679587

Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.12 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.00 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn 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: 1679587
• Report Number(s): mp-1199183
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Zn
Zn3(PO6)2
crystal structure