Materials Data on ThCuPO by Materials Project

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

DOI:https://doi.org/10.17188/1739208· OSTI ID:1739208

The Materials Project

ThCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.08 Å. All Th–O bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1739208
• Report Number(s): mp-1087483
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ThCuPO
Cu-O-P-Th