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Title: Materials Data on Ba21Ge2O5 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1270754· OSTI ID:1270754

Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.

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:
1270754
Report Number(s):
mp-559274
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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