Materials Data on Cs13Nb2(In3As5)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750438· OSTI ID:1750438

Cs13Nb2(In3As5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–4.19 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and two As3- atoms. The Cs–Cs bond length is 4.00 Å. There are one shorter (3.52 Å) and one longer (3.88 Å) Cs–As bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one Cs1+ and three As3- atoms. The Cs–Cs bond length is 4.00 Å. There are a spread of Cs–As bond distances ranging from 3.52–4.36 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.92–4.03 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.92–4.03 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.09 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six As3- atoms. Both Cs–Cs bond lengths are 4.09 Å. There are a spread of Cs–As bond distances ranging from 3.60–4.07 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.14 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to one Cs1+ and three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.15 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.16 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.16 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.60 Å. There are six inequivalent In+1.67+ sites. In the first In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.99 Å. In the second In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.99 Å. In the third In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.81–2.84 Å. In the fourth In+1.67+ site, In+1.67+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.81–2.84 Å. In the fifth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.90–2.92 Å. In the sixth In+1.67+ site, In+1.67+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.90–2.92 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to two Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb+3.50+, and two In+1.67+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the eighth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+1.67+ atoms. In the ninth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ atom. In the tenth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+3.50+ 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: 1750438
• Report Number(s): mp-1201827
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-In-Nb
Cs13Nb2(In3As5)2
crystal structure