DOI: 10.17188/1725128
title: Materials Data on Ba3Sr(CO2)8 by Materials Project

description: 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.