Materials Data on Sb2P4H3O16 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300965· OSTI ID:1300965

Sb2P4H3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.09–2.16 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 corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 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 three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–51°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three 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 (1.59 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one P+4.75+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P+4.75+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sb5+ and one P+4.75+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1300965
• Report Number(s): mp-771965
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-P-Sb
Sb2P4H3O16
crystal structure