Materials Data on CaP4O11 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1271202· OSTI ID:1271202

CaP4O11 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.37 Å. There are five 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 CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–21°. There is two shorter (1.48 Å) and two longer (1.65 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 CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.66 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

• 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: 1271202
• Report Number(s): mp-559985
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-P
CaP4O11
crystal structure