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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VPb2Se3O10 by Materials Project

VPb2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.11 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.89 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb4(Se2O7)3 by Materials Project

V2Pb4(Se2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.01 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.01 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb2Se2O11 by Materials Project

V2Pb2Se2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first 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 1.65–2.34 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 1.68–2.42 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.64 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.90 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ 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 two V5+ and one Pb4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗