Materials Data on Na3Si2PO8 by Materials Project
Abstract
Na3Si2PO8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.34 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.74 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.76 Å. P5+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205472
- 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; Na3Si2PO8; Na-O-P-Si
- OSTI Identifier:
- 1708027
- DOI:
- https://doi.org/10.17188/1708027
Citation Formats
The Materials Project. Materials Data on Na3Si2PO8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708027.
The Materials Project. Materials Data on Na3Si2PO8 by Materials Project. United States. doi:https://doi.org/10.17188/1708027
The Materials Project. 2019.
"Materials Data on Na3Si2PO8 by Materials Project". United States. doi:https://doi.org/10.17188/1708027. https://www.osti.gov/servlets/purl/1708027. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708027,
title = {Materials Data on Na3Si2PO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Si2PO8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.35 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.34 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.74 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1708027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}