Materials Data on NaGa2P2O9 by Materials Project
Abstract
NaGa2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199836
- 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; NaGa2P2O9; Ga-Na-O-P
- OSTI Identifier:
- 1747966
- DOI:
- https://doi.org/10.17188/1747966
Citation Formats
The Materials Project. Materials Data on NaGa2P2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1747966.
The Materials Project. Materials Data on NaGa2P2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1747966
The Materials Project. 2020.
"Materials Data on NaGa2P2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1747966. https://www.osti.gov/servlets/purl/1747966. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747966,
title = {Materials Data on NaGa2P2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGa2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom.},
doi = {10.17188/1747966},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}