Materials Data on Ca6Ag3Ge5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1690539· OSTI ID:1690539

Ca6Ag3Ge5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to three Ag and five Ge atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Ag bond lengths. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Ag and six Ge atoms. Both Ca–Ag bond lengths are 3.25 Å. There are a spread of Ca–Ge bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to seven Ag and four Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.10–3.51 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ca–Ge bond lengths. In the fourth Ca site, Ca is bonded in a 11-coordinate geometry to six Ag and five Ge atoms. There are a spread of Ca–Ag bond distances ranging from 3.17–3.47 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.39 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.14–3.22 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.15–3.22 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Ge atoms. Both Ag–Ag bond lengths are 2.79 Å. There are one shorter (2.68 Å) and one longer (2.77 Å) Ag–Ge bond lengths. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Ge atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.64 Å) and one longer (2.74 Å) Ag–Ge bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca, three Ag, and one Ge atom. The Ag–Ge bond length is 2.66 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca and two Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to seven Ca, one Ag, and one Ge atom. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Ag 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: 1690539
• Report Number(s): mp-1227088
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ca-Ge
Ca6Ag3Ge5
crystal structure