Materials Data on RbPH3O4F by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291778· OSTI ID:1291778

RbPH3O4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, six O2-, and three equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. There are a spread of Rb–F bond distances ranging from 2.85–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one P5+, and two H1+ atoms. F1- is bonded in a single-bond geometry to three equivalent Rb1+ and one H1+ 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: 1291778
• Report Number(s): mp-761252
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-O-P-Rb
RbPH3O4F
crystal structure