Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Na2MgZn5(AsO4)6 by Materials Project

Abstract

Na2MgZn5(AsO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with twomore » ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All As–O bond lengths are 1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Zn, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the eighth O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the ninth O site, O is bonded in a 4-coordinate geometry to one Mg, one Zn, and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221351
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2MgZn5(AsO4)6; As-Mg-Na-O-Zn
OSTI Identifier:
1730884
DOI:
https://doi.org/10.17188/1730884

Citation Formats

The Materials Project. Materials Data on Na2MgZn5(AsO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1730884.
Copy to clipboard
The Materials Project. Materials Data on Na2MgZn5(AsO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1730884
Copy to clipboard
The Materials Project. 2020. "Materials Data on Na2MgZn5(AsO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1730884. https://www.osti.gov/servlets/purl/1730884. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1730884,
title = {Materials Data on Na2MgZn5(AsO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MgZn5(AsO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All As–O bond lengths are 1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Zn, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the eighth O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the ninth O site, O is bonded in a 4-coordinate geometry to one Mg, one Zn, and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.},
doi = {10.17188/1730884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1730884
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: