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Title: Materials Data on B2Se2O7 by Materials Project

Abstract

B2Se2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.42 Å) and three longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted 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 second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the third O2- site, O2- ismore » bonded in a distorted bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558521
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; B2Se2O7; B-O-Se
OSTI Identifier:
1270373
DOI:
10.17188/1270373

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on B2Se2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270373.
Persson, Kristin, & Project, Materials. Materials Data on B2Se2O7 by Materials Project. United States. doi:10.17188/1270373.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on B2Se2O7 by Materials Project". United States. doi:10.17188/1270373. https://www.osti.gov/servlets/purl/1270373. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270373,
title = {Materials Data on B2Se2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {B2Se2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.42 Å) and three longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted 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 second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se4+ atom.},
doi = {10.17188/1270373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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