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Title: Materials Data on Zn9(As3O14)2 by Materials Project

Abstract

Zn9(As3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.24 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.91–2.05 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra,more » an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are fourteen 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 trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two 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 in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the thirteenth O site, O is bonded in a water-like geometry to two Zn atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Zn atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195850
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; Zn9(As3O14)2; As-O-Zn
OSTI Identifier:
1681620
DOI:
https://doi.org/10.17188/1681620

Citation Formats

The Materials Project. Materials Data on Zn9(As3O14)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681620.
The Materials Project. Materials Data on Zn9(As3O14)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681620
The Materials Project. 2020. "Materials Data on Zn9(As3O14)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681620. https://www.osti.gov/servlets/purl/1681620. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681620,
title = {Materials Data on Zn9(As3O14)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn9(As3O14)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.24 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two ZnO6 octahedra, corners with four AsO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.91–2.05 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are fourteen 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 trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two 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 in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the thirteenth O site, O is bonded in a water-like geometry to two Zn atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Zn atom.},
doi = {10.17188/1681620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}