Materials Data on LiYb8Ge13 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752825· OSTI ID:1752825

LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 3.03–3.14 Å. There are a spread of Li–Ge bond distances ranging from 2.51–3.02 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to one Li and nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.94–3.47 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.50 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.83–3.27 Å. In the fourth Yb site, Yb is bonded in a 8-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.20 Å. In the fifth Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.46 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to one Li and six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.93–3.43 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.08–3.35 Å. In the eighth Yb site, Yb is bonded in a 5-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.98–3.69 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.69 Å) and one longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.60–2.66 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to one Li, five Yb, and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.69 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, two Yb, and two Ge atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.51 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.66 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 1-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to one Li, five Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and three 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: 1752825
• Report Number(s): mp-1182665
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Li-Yb
LiYb8Ge13
crystal structure