Materials Data on Pr2Ho by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1701106· OSTI ID:1701106

PrHoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with six equivalent HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.57 Å. In the third Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with twelve HoPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, edges with twelve PrPr6Ho6 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.63 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with six HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.72 Å. In the second Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fifth Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

• 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: 1701106
• Report Number(s): mp-1219889
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ho-Pr
Pr2Ho
crystal structure