Materials Data on Sm9Al(SiS7)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739191· OSTI ID:1739191

Sm9Al(SiS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.02 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.13 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.04 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.74–3.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.44 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.43 Å) and three longer (2.50 Å) Al–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Sm3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1739191
• Report Number(s): mp-1219290
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-S-Si-Sm
Sm9Al(SiS7)3
crystal structure