U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsNa2Mn3P4ClO14 by Materials Project
Abstract
CsNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.76 Å. Both Cs–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 2.40–2.65 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 square pyramids that share a cornercorner with one MnClO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. The Mn–Cl bond length is 3.05 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.03 Å) and two longer (2.42 Å) Mn–O bond lengths. There are one shorter (2.56 Å) and one longer (2.79 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 tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195634
- 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; CsNa2Mn3P4ClO14; Cl-Cs-Mn-Na-O-P
- OSTI Identifier:
- 1733487
- DOI:
- https://doi.org/10.17188/1733487
Citation Formats
The Materials Project. Materials Data on CsNa2Mn3P4ClO14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733487.
The Materials Project. Materials Data on CsNa2Mn3P4ClO14 by Materials Project. United States. doi:https://doi.org/10.17188/1733487
The Materials Project. 2020.
"Materials Data on CsNa2Mn3P4ClO14 by Materials Project". United States. doi:https://doi.org/10.17188/1733487. https://www.osti.gov/servlets/purl/1733487. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733487,
title = {Materials Data on CsNa2Mn3P4ClO14 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.76 Å. Both Cs–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 2.40–2.65 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- and one Cl1- atom to form distorted MnClO5 square pyramids that share a cornercorner with one MnClO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. The Mn–Cl bond length is 3.05 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.03 Å) and two longer (2.42 Å) Mn–O bond lengths. There are one shorter (2.56 Å) and one longer (2.79 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 corners with three equivalent MnClO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnClO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 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 2-coordinate geometry to two equivalent Cs1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, 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 Cs1+ and four Mn2+ atoms.},
doi = {10.17188/1733487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}