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Title: Materials Data on Rb2MnP2H3(O4F)2 by Materials Project

Abstract

Rb2MnP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.81–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.87–3.07 Å. Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.32 Å) Mn–O bond lengths. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread ofmore » P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom.« less

Publication Date:
Other Number(s):
mp-1220230
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; Rb2MnP2H3(O4F)2; F-H-Mn-O-P-Rb
OSTI Identifier:
1651970
DOI:
https://doi.org/10.17188/1651970

Citation Formats

The Materials Project. Materials Data on Rb2MnP2H3(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651970.
The Materials Project. Materials Data on Rb2MnP2H3(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651970
The Materials Project. 2020. "Materials Data on Rb2MnP2H3(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651970. https://www.osti.gov/servlets/purl/1651970. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651970,
title = {Materials Data on Rb2MnP2H3(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2MnP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.81–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.87–3.07 Å. Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.32 Å) Mn–O bond lengths. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom.},
doi = {10.17188/1651970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}