Materials Data on RbSb2C2O4F5 by Materials Project

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

DOI:https://doi.org/10.17188/1271719· OSTI ID:1271719

RbC2Sb2O4F5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.35 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.99–2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.10–2.80 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Sb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Sb3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ 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: 1271719
• Report Number(s): mp-560900
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-O-Rb-Sb
RbSb2C2O4F5
crystal structure