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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaV2H2(Se2O7)2 by Materials Project

BaV2H2(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.01 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se+3.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one H1+, and one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV2H2Se2O11 by Materials Project

BaV2H2Se2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.19 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗