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Materials Data on BaSiO4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1682092· OSTI ID:1682092
BaSiO4 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 2.73–3.00 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 2.70–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si 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:
1682092
Report Number(s):
mp-1191804
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ba-O-Si
BaSiO4
crystal structure