U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCa2Mg2(AsO4)3 by Materials Project
Abstract
NaCa2Mg2(AsO4)3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-677573
- 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; NaCa2Mg2(AsO4)3; As-Ca-Mg-Na-O
- OSTI Identifier:
- 1283370
- DOI:
- https://doi.org/10.17188/1283370
Citation Formats
The Materials Project. Materials Data on NaCa2Mg2(AsO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283370.
The Materials Project. Materials Data on NaCa2Mg2(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1283370
The Materials Project. 2020.
"Materials Data on NaCa2Mg2(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1283370. https://www.osti.gov/servlets/purl/1283370. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283370,
title = {Materials Data on NaCa2Mg2(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCa2Mg2(AsO4)3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one As5+ atom. In the second O2- site, O2- is bonded to one Na1+, one Ca2+, one Mg2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCaMgAs trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one As5+ atom.},
doi = {10.17188/1283370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}