Materials Data on RbTeHOF4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285359· OSTI ID:1285359

RbHTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.99 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.84–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Rb–O bond length is 2.98 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.11 Å. In the second Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Te4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ 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: 1285359
• Report Number(s): mp-698479
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-O-Rb-Te
RbTeHOF4
crystal structure