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Title: Materials Data on Ge11N11O5 by Materials Project

Abstract

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are a spread of Ge–N bond distances ranging from 2.02–2.06 Å. The Ge–O bond length is 1.95 Å. In the second Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN5O octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ge–N bond lengths. In the third Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.96 Å) Ge–N bond length. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two O2- atoms to form GeN4O2 octahedra that share corners with four GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.02more » Å. Both Ge–O bond lengths are 1.96 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two O2- atoms to form GeN4O2 octahedra that share corners with five GeN3O tetrahedra and edges with six GeN5O octahedra. There is one shorter (1.98 Å) and three longer (2.00 Å) Ge–N bond length. There are one shorter (1.97 Å) and one longer (2.12 Å) Ge–O bond lengths. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ge–N bond distances ranging from 1.90–1.92 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are two shorter (2.01 Å) and two longer (2.03 Å) Ge–N bond lengths. Both Ge–O bond lengths are 1.96 Å. In the eighth Ge+3.91+ site, Ge+3.91+ is bonded to two equivalent N3- and four O2- atoms to form GeN2O4 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN5O octahedra. Both Ge–N bond lengths are 1.98 Å. There are a spread of Ge–O bond distances ranging from 1.91–2.07 Å. In the ninth Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.91 Å) and two longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the sixth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756104
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; Ge11N11O5; Ge-N-O
OSTI Identifier:
1290351
DOI:
https://doi.org/10.17188/1290351

Citation Formats

The Materials Project. Materials Data on Ge11N11O5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1290351.
The Materials Project. Materials Data on Ge11N11O5 by Materials Project. United States. doi:https://doi.org/10.17188/1290351
The Materials Project. 2017. "Materials Data on Ge11N11O5 by Materials Project". United States. doi:https://doi.org/10.17188/1290351. https://www.osti.gov/servlets/purl/1290351. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1290351,
title = {Materials Data on Ge11N11O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are a spread of Ge–N bond distances ranging from 2.02–2.06 Å. The Ge–O bond length is 1.95 Å. In the second Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN5O octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ge–N bond lengths. In the third Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.96 Å) Ge–N bond length. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two O2- atoms to form GeN4O2 octahedra that share corners with four GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.02 Å. Both Ge–O bond lengths are 1.96 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two O2- atoms to form GeN4O2 octahedra that share corners with five GeN3O tetrahedra and edges with six GeN5O octahedra. There is one shorter (1.98 Å) and three longer (2.00 Å) Ge–N bond length. There are one shorter (1.97 Å) and one longer (2.12 Å) Ge–O bond lengths. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ge–N bond distances ranging from 1.90–1.92 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN3O tetrahedra and edges with six GeN2O4 octahedra. There are two shorter (2.01 Å) and two longer (2.03 Å) Ge–N bond lengths. Both Ge–O bond lengths are 1.96 Å. In the eighth Ge+3.91+ site, Ge+3.91+ is bonded to two equivalent N3- and four O2- atoms to form GeN2O4 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN5O octahedra. Both Ge–N bond lengths are 1.98 Å. There are a spread of Ge–O bond distances ranging from 1.91–2.07 Å. In the ninth Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.91 Å) and two longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the sixth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms.},
doi = {10.17188/1290351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}