DOE OSTI2020
Ba3V2(SeO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.05 Å. There are four inequivalent Se4+ sites. In the first 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 1.69–1.82 Å. 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. In the third 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. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.80 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom.