Materials Data on Na3GaP2H2O9 by Materials Project
Na3Ga(OH)(HPO4)(PO4) crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Ga–O bond distances ranging from 1.96–2.05 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 GaO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. 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 two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one P5+, and one H1+ atom to form distorted edge-sharing ONa2PH tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ga3+, and one H1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287714
- Report Number(s):
- mp-733844
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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