U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgAl2P3NO12 by Materials Project
Abstract
(MgAl2(PO4)3)2N2 is Keatite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one MgAl2(PO4)3 framework. In the MgAl2(PO4)3 framework, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Mg–O bond length. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. There are three 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 MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222249
- 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; MgAl2P3NO12; Al-Mg-N-O-P
- OSTI Identifier:
- 1675771
- DOI:
- https://doi.org/10.17188/1675771
Citation Formats
The Materials Project. Materials Data on MgAl2P3NO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1675771.
The Materials Project. Materials Data on MgAl2P3NO12 by Materials Project. United States. doi:https://doi.org/10.17188/1675771
The Materials Project. 2020.
"Materials Data on MgAl2P3NO12 by Materials Project". United States. doi:https://doi.org/10.17188/1675771. https://www.osti.gov/servlets/purl/1675771. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1675771,
title = {Materials Data on MgAl2P3NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {(MgAl2(PO4)3)2N2 is Keatite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one MgAl2(PO4)3 framework. In the MgAl2(PO4)3 framework, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Mg–O bond length. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. There are three 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 MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},
doi = {10.17188/1675771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}