U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaMnP(O2F)2 by Materials Project
Abstract
BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.93 Å) and two longer (2.08 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.92 Å) and two longer (2.10 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO4F2 octahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195656
- 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; BaMnP(O2F)2; Ba-F-Mn-O-P
- OSTI Identifier:
- 1710979
- DOI:
- https://doi.org/10.17188/1710979
Citation Formats
The Materials Project. Materials Data on BaMnP(O2F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1710979.
The Materials Project. Materials Data on BaMnP(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710979
The Materials Project. 2020.
"Materials Data on BaMnP(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710979. https://www.osti.gov/servlets/purl/1710979. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1710979,
title = {Materials Data on BaMnP(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMnP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.81 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.93 Å) and two longer (2.08 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.08 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.92 Å) and two longer (2.10 Å) Mn–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mn3+ atom.},
doi = {10.17188/1710979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}