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Title: Materials Data on Bi2SeO5 by Materials Project

Abstract

Bi2SeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2SeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalentmore » Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-29839
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; Bi2SeO5; Bi-O-Se
OSTI Identifier:
1204288
DOI:
10.17188/1204288

Citation Formats

The Materials Project. Materials Data on Bi2SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204288.
The Materials Project. Materials Data on Bi2SeO5 by Materials Project. United States. doi:10.17188/1204288.
The Materials Project. 2020. "Materials Data on Bi2SeO5 by Materials Project". United States. doi:10.17188/1204288. https://www.osti.gov/servlets/purl/1204288. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204288,
title = {Materials Data on Bi2SeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2SeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2SeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.},
doi = {10.17188/1204288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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