Materials Data on Cd(PO3)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269923· OSTI ID:1269923

Cd(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.47 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 three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ 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 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ 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: 1269923
• Report Number(s): mp-557614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd(PO3)2
Cd-O-P
crystal structure