U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3In2(PO4)3 by Materials Project
Abstract
Na3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-17349
- 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; Na3In2(PO4)3; In-Na-O-P
- OSTI Identifier:
- 1192459
- DOI:
- https://doi.org/10.17188/1192459
Citation Formats
The Materials Project. Materials Data on Na3In2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192459.
The Materials Project. Materials Data on Na3In2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1192459
The Materials Project. 2020.
"Materials Data on Na3In2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1192459. https://www.osti.gov/servlets/purl/1192459. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192459,
title = {Materials Data on Na3In2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom.},
doi = {10.17188/1192459},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}