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Title: Materials Data on RbPHO3F by Materials Project

Abstract

RbPHO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.21 Å. There are one shorter (3.05 Å) and two longer (3.19 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, eight O2-, and one F1- atom. The Rb–H bond length is 2.98 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. The Rb–F bond length is 3.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.62 Å. There are two inequivalent H1+ sites. In themore » first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 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 single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-774810
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbPHO3F; F-H-O-P-Rb
OSTI Identifier:
1302671
DOI:
https://doi.org/10.17188/1302671

Citation Formats

The Materials Project. Materials Data on RbPHO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302671.
The Materials Project. Materials Data on RbPHO3F by Materials Project. United States. doi:https://doi.org/10.17188/1302671
The Materials Project. 2020. "Materials Data on RbPHO3F by Materials Project". United States. doi:https://doi.org/10.17188/1302671. https://www.osti.gov/servlets/purl/1302671. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302671,
title = {Materials Data on RbPHO3F by Materials Project},
author = {The Materials Project},
abstractNote = {RbPHO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.21 Å. There are one shorter (3.05 Å) and two longer (3.19 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, eight O2-, and one F1- atom. The Rb–H bond length is 2.98 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. The Rb–F bond length is 3.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 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 single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom.},
doi = {10.17188/1302671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}