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Title: Materials Data on RbPH3O4F by Materials Project

Abstract

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. Inmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-761252
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbPH3O4F; F-H-O-P-Rb
OSTI Identifier:
1291778
DOI:
https://doi.org/10.17188/1291778

Citation Formats

The Materials Project. Materials Data on RbPH3O4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291778.
The Materials Project. Materials Data on RbPH3O4F by Materials Project. United States. doi:https://doi.org/10.17188/1291778
The Materials Project. 2020. "Materials Data on RbPH3O4F by Materials Project". United States. doi:https://doi.org/10.17188/1291778. https://www.osti.gov/servlets/purl/1291778. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1291778,
title = {Materials Data on RbPH3O4F by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1291778},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}