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Title: Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project

Abstract

NaAl6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.77–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fifth Al3+ site, Al3+ is bonded to four Cl1- atoms to formmore » AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. In the sixth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.98 Å. The Sb–Cl bond length is 3.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–2.99 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.19 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.20 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.24 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.18 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.03 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.17 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.18 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Al3+, and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Al3+, and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220960
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; NaAl6Sb7(TeCl3)8; Al-Cl-Na-Sb-Te
OSTI Identifier:
1719560
DOI:
https://doi.org/10.17188/1719560

Citation Formats

The Materials Project. Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719560.
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The Materials Project. Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1719560
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The Materials Project. 2020. "Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1719560. https://www.osti.gov/servlets/purl/1719560. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1719560,
title = {Materials Data on NaAl6Sb7(TeCl3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAl6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with two AlCl4 tetrahedra and edges with two AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.77–3.19 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the fifth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. In the sixth Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Sb–Te bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.98 Å. The Sb–Cl bond length is 3.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.88–2.99 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.06–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.19 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.20 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.24 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.53–4.18 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.04 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–4.03 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.80 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.17 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.18 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and one Te2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Te2- atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+, one Al3+, and one Te2- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Sb3+, and three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+, one Al3+, and two Te2- atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and two Te2- atoms.},
doi = {10.17188/1719560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1719560
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