Materials Data on Ba3V2H12(C5O14)2 by Materials Project

Abstract

Ba3V2H8(C5O13)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Ba3V2H8(C5O13)2 framework. In the Ba3V2H8(C5O13)2 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.25 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.20+ site, C+3.20+ 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 third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one C+3.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C+3.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one C+3.20+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V3+, and one C+3.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V3+, and one C+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+3.20+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V3+, and one C+3.20+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C+3.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C+3.20+ atom.