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Title: Materials Data on RbNa2Mn3P4ClO14 by Materials Project

Abstract

RbNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.44 Å. Both Rb–Cl bond lengths are 3.52 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. The Mn–Cl bond length is 2.96 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted MnCl2O4 octahedra that share corners with two equivalent MnCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and two longer (2.33 Å) Mn–O bond lengths. There are one shorter (2.60 Å) and one longer (2.71 Å) Mn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2-more » atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-1194649
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; RbNa2Mn3P4ClO14; Cl-Mn-Na-O-P-Rb
OSTI Identifier:
1728949
DOI:
https://doi.org/10.17188/1728949

Citation Formats

The Materials Project. Materials Data on RbNa2Mn3P4ClO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728949.
The Materials Project. Materials Data on RbNa2Mn3P4ClO14 by Materials Project. United States. doi:https://doi.org/10.17188/1728949
The Materials Project. 2020. "Materials Data on RbNa2Mn3P4ClO14 by Materials Project". United States. doi:https://doi.org/10.17188/1728949. https://www.osti.gov/servlets/purl/1728949. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728949,
title = {Materials Data on RbNa2Mn3P4ClO14 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.44 Å. Both Rb–Cl bond lengths are 3.52 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. The Mn–Cl bond length is 2.96 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted MnCl2O4 octahedra that share corners with two equivalent MnCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and two longer (2.33 Å) Mn–O bond lengths. There are one shorter (2.60 Å) and one longer (2.71 Å) Mn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms.},
doi = {10.17188/1728949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}