Materials Data on Cd5(PO5)4 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654665· OSTI ID:1654665

Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O 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 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.28–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with five PO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P 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: 1654665
• Report Number(s): mp-1197040
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-O-P
Cd5(PO5)4
crystal structure