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Title: Materials Data on Na2AlGe7O16 by Materials Project

Abstract

Na2AlGe7O16 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2AlGe7O16 cluster. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Ge+3.86+ and five O2- atoms. The Na–Ge bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.17–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Al3+ and five O2- atoms. The Na–Al bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.18–2.98 Å. Al3+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.57 Å) and one longer (1.98 Å) Al–O bond length. There are seven inequivalent Ge+3.86+ sites. In the first Ge+3.86+ site, Ge+3.86+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge+3.86+ site, Ge+3.86+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.84 Å) Ge–O bond length. In themore » third Ge+3.86+ site, Ge+3.86+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) Ge–O bond length. In the fourth Ge+3.86+ site, Ge+3.86+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) Ge–O bond length. In the fifth Ge+3.86+ site, Ge+3.86+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.57 Å) and one longer (2.03 Å) Ge–O bond length. In the sixth Ge+3.86+ site, Ge+3.86+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 0.98–2.38 Å. In the seventh Ge+3.86+ site, Ge+3.86+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 0.99–2.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ge+3.86+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ge+3.86+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Ge+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Ge+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Ge+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge+3.86+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221447
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; Na2AlGe7O16; Al-Ge-Na-O
OSTI Identifier:
1748547
DOI:
https://doi.org/10.17188/1748547

Citation Formats

The Materials Project. Materials Data on Na2AlGe7O16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1748547.
The Materials Project. Materials Data on Na2AlGe7O16 by Materials Project. United States. doi:https://doi.org/10.17188/1748547
The Materials Project. 2019. "Materials Data on Na2AlGe7O16 by Materials Project". United States. doi:https://doi.org/10.17188/1748547. https://www.osti.gov/servlets/purl/1748547. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1748547,
title = {Materials Data on Na2AlGe7O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2AlGe7O16 is Protactinium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na2AlGe7O16 cluster. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Ge+3.86+ and five O2- atoms. The Na–Ge bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.17–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Al3+ and five O2- atoms. The Na–Al bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.18–2.98 Å. Al3+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.57 Å) and one longer (1.98 Å) Al–O bond length. There are seven inequivalent Ge+3.86+ sites. In the first Ge+3.86+ site, Ge+3.86+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge+3.86+ site, Ge+3.86+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.84 Å) Ge–O bond length. In the third Ge+3.86+ site, Ge+3.86+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) Ge–O bond length. In the fourth Ge+3.86+ site, Ge+3.86+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.34 Å) Ge–O bond length. In the fifth Ge+3.86+ site, Ge+3.86+ is bonded in a 2-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.57 Å) and one longer (2.03 Å) Ge–O bond length. In the sixth Ge+3.86+ site, Ge+3.86+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 0.98–2.38 Å. In the seventh Ge+3.86+ site, Ge+3.86+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 0.99–2.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ge+3.86+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ge+3.86+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Ge+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ge+3.86+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Ge+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two Ge+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Ge+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge+3.86+ atoms.},
doi = {10.17188/1748547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}