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Title: Materials Data on NaZn2(PO4)2 by Materials Project

Abstract

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 withmore » 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.« less

Publication Date:
Other Number(s):
mp-1210074
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaZn2(PO4)2; Na-O-P-Zn
OSTI Identifier:
1723088
DOI:
https://doi.org/10.17188/1723088

Citation Formats

The Materials Project. Materials Data on NaZn2(PO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723088.
The Materials Project. Materials Data on NaZn2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723088
The Materials Project. 2019. "Materials Data on NaZn2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723088. https://www.osti.gov/servlets/purl/1723088. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723088,
title = {Materials Data on NaZn2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1723088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}