U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgSnAsO5 by Materials Project
Abstract
MgSnAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.19 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-6096
- 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; MgSnAsO5; As-Mg-O-Sn
- OSTI Identifier:
- 1321895
- DOI:
- https://doi.org/10.17188/1321895
Citation Formats
The Materials Project. Materials Data on MgSnAsO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321895.
The Materials Project. Materials Data on MgSnAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321895
The Materials Project. 2020.
"Materials Data on MgSnAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321895. https://www.osti.gov/servlets/purl/1321895. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1321895,
title = {Materials Data on MgSnAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSnAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.51 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.19 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.22 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.90 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.67 Å) and three longer (1.72 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of As–O bond distances ranging from 1.66–1.73 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.91 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sn3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Sn3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sn3+ atoms.},
doi = {10.17188/1321895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.