Materials Data on Na3ThP3O11 by Materials Project
Na3ThP3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with six PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third 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 2.47–2.66 Å. Th4+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.91 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Th4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Th4+, and one P5+ 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:
- 1270254
- Report Number(s):
- mp-558272
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na5P3(H3O4)4 by Materials Project
Materials Data on Na4P4(H2O5)3 by Materials Project