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Title: Materials Data on La4Zn3O9 by Materials Project

Abstract

La4Zn3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.04 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Zn–O bond distances ranging from 2.02–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ andmore » two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-770296
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; La4Zn3O9; La-O-Zn
OSTI Identifier:
1299661
DOI:
https://doi.org/10.17188/1299661

Citation Formats

The Materials Project. Materials Data on La4Zn3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299661.
The Materials Project. Materials Data on La4Zn3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1299661
The Materials Project. 2020. "Materials Data on La4Zn3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1299661. https://www.osti.gov/servlets/purl/1299661. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299661,
title = {Materials Data on La4Zn3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Zn3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.04 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Zn–O bond distances ranging from 2.02–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1299661},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}