Materials Data on CdGePO7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683148· OSTI ID:1683148

CdGePO7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with two equivalent GeO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ge–O bond distances ranging from 1.86–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Ge atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ge atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ge 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: 1683148
• Report Number(s): mp-1213925
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ge-O-P
CdGePO7
crystal structure