U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg3Sn3(AsO4)4 by Materials Project
Abstract
Mg3Sn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.69 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the secondmore »
- Publication Date:
- Other Number(s):
- mvc-6189
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Mg-O-Sn; Mg3Sn3(AsO4)4; crystal structure
- OSTI Identifier:
- 1321944
- DOI:
- https://doi.org/10.17188/1321944
Citation Formats
Materials Data on Mg3Sn3(AsO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321944.
Materials Data on Mg3Sn3(AsO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1321944
2020.
"Materials Data on Mg3Sn3(AsO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1321944. https://www.osti.gov/servlets/purl/1321944. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1321944,
title = {Materials Data on Mg3Sn3(AsO4)4 by Materials Project},
abstractNote = {Mg3Sn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.69 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.},
doi = {10.17188/1321944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}