Materials Data on ZrP2 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191070· OSTI ID:1191070

The Materials Project

ZrPP is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.82 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four P2- atoms. There are two shorter (2.38 Å) and two longer (2.76 Å) P–P bond lengths. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ and two equivalent P2- atoms.

• 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: 1191070
• Report Number(s): mp-1523
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ZrP2
P-Zr