Materials Data on BaGeO4 by Materials Project

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

DOI:https://doi.org/10.17188/1709974· OSTI ID:1709974

BaGeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom.

• 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: 1709974
• Report Number(s): mp-1190729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Ge-O
BaGeO4
crystal structure