Materials Data on Ba10Ge3C3O26 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1718671· OSTI ID:1718671

Ba10Ge3C3O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.72–3.09 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 2.69–3.15 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.00 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.00 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.04 Å. In the ninth 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 2.70–3.12 Å. In the tenth 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 2.66–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. 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 1.76–1.79 Å. In the third Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are three inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.40 Å) C–O bond length. In the second C site, C is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.38 Å) and two longer (1.39 Å) C–O bond length. In the third C site, C is bonded in a tetrahedral geometry to four O atoms. There are a spread of C–O bond distances ranging from 1.37–1.40 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the second O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the third O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the seventh O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the eighth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the ninth O site, O is bonded to three Ba and one Ge atom to form a mixture of distorted corner and edge-sharing OBa3Ge tetrahedra. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one C atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the twenty-second O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-third O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to three Ba and one C atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ba atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Ba 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: 1718671
• Report Number(s): mp-1229247
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-C-Ge-O
Ba10Ge3C3O26
crystal structure