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Title: Materials Data on Ba3Sr(CO2)8 by Materials Project

Abstract

Ba3Sr(CO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+more » site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-1228375
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3Sr(CO2)8; Ba-C-O-Sr
OSTI Identifier:
1725128
DOI:
https://doi.org/10.17188/1725128

Citation Formats

The Materials Project. Materials Data on Ba3Sr(CO2)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1725128.
The Materials Project. Materials Data on Ba3Sr(CO2)8 by Materials Project. United States. doi:https://doi.org/10.17188/1725128
The Materials Project. 2019. "Materials Data on Ba3Sr(CO2)8 by Materials Project". United States. doi:https://doi.org/10.17188/1725128. https://www.osti.gov/servlets/purl/1725128. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1725128,
title = {Materials Data on Ba3Sr(CO2)8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sr(CO2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. Sr2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.67 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sr2+, and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom.},
doi = {10.17188/1725128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}