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

Title: Materials Data on Zn3Se3O10 by Materials Project

Abstract

Zn3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zn–O bond distances ranging from 2.05–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.69 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the second Se+4.67+more » site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1204031
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; Zn3Se3O10; O-Se-Zn
OSTI Identifier:
1653143
DOI:
https://doi.org/10.17188/1653143

Citation Formats

The Materials Project. Materials Data on Zn3Se3O10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653143.
The Materials Project. Materials Data on Zn3Se3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1653143
The Materials Project. 2019. "Materials Data on Zn3Se3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1653143. https://www.osti.gov/servlets/purl/1653143. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653143,
title = {Materials Data on Zn3Se3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.07–2.23 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zn–O bond distances ranging from 2.05–2.23 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.69 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1653143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}