Materials Data on Cs2Sb2C4O9F4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1707395· OSTI ID:1707395

Cs2C4Sb2O9F4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to five O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.54 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.64 Å. There are one shorter (2.87 Å) and one longer (3.18 Å) Cs–F bond lengths. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted pentagonal pyramidal geometry to four O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.30–2.56 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Sb–F bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C+3.50+, one Sb3+, and one O2- atom. The O–O bond length is 2.77 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one C+3.50+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one C+3.50+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one C+3.50+, and one Sb3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+, one O2-, and one F1- atom. The O–F bond length is 3.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one Sb3+, and one O2- 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: 1707395
• Report Number(s): mp-1203130
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cs-F-O-Sb
Cs2Sb2C4O9F4
crystal structure