Materials Data on NaZn2(PO4)2 by Materials Project
NaZn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Zn–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight 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 3-coordinate geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P 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:
- 1723088
- Report Number(s):
- mp-1210074
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na6Zn3P4O19 by Materials Project
Materials Data on NaZn2P2HO8 by Materials Project
Materials Data on KZn2(PO4)2 by Materials Project
Dataset
·
Thu Sep 03 00:00:00 EDT 2020
·
OSTI ID:1757607
Materials Data on NaZn2P2HO8 by Materials Project
Dataset
·
Fri Jul 24 00:00:00 EDT 2020
·
OSTI ID:1199857
Materials Data on KZn2(PO4)2 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1734215