Materials Data on Pr2CuGe6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1682723· OSTI ID:1682723

Pr2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.30 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Pr–Cu bond lengths are 3.20 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.38 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.38–2.45 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. All Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Pr and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.

• 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: 1682723
• Report Number(s): mp-1206972
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Pr
Pr2CuGe6
crystal structure