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Title: Materials Data on Na2Se2O7 by Materials Project

Abstract

Na2Se2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.06 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Se–O bond distances ranging from 1.64–1.81 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. There are seven inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190423
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; Na2Se2O7; Na-O-Se
OSTI Identifier:
1691084
DOI:
https://doi.org/10.17188/1691084

Citation Formats

The Materials Project. Materials Data on Na2Se2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691084.
The Materials Project. Materials Data on Na2Se2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1691084
The Materials Project. 2020. "Materials Data on Na2Se2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1691084. https://www.osti.gov/servlets/purl/1691084. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1691084,
title = {Materials Data on Na2Se2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Se2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.06 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Se–O bond distances ranging from 1.64–1.81 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se6+ atoms.},
doi = {10.17188/1691084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}