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Title: Materials Data on ZnIn2(SeO3)4 by Materials Project

Abstract

ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. Inmore » the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1201376
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; ZnIn2(SeO3)4; In-O-Se-Zn
OSTI Identifier:
1662643
DOI:
https://doi.org/10.17188/1662643

Citation Formats

The Materials Project. Materials Data on ZnIn2(SeO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662643.
The Materials Project. Materials Data on ZnIn2(SeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662643
The Materials Project. 2020. "Materials Data on ZnIn2(SeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662643. https://www.osti.gov/servlets/purl/1662643. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662643,
title = {Materials Data on ZnIn2(SeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.},
doi = {10.17188/1662643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}