Materials Data on Sb(PO3)4 by Materials Project
Sb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.39 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.
- 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:
- 1296140
- Report Number(s):
- mp-765584
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Sb(PO3)4 by Materials Project
Materials Data on Sb(PO3)4 by Materials Project