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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VO3 by Materials Project

VO3 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two VO3 ribbons oriented in the (0, 0, 1) direction. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent V and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one V and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VO3 by Materials Project

VO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.07 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH4NO3 by Materials Project

NH4VO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ammonium molecules and two VO3 ribbons oriented in the (0, 1, 0) direction. In each VO3 ribbon, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are three 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 single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlV2AgO6 by Materials Project

AgTl(VO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AgO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.42–2.56 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Ag1+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SrV4O12 by Materials Project

K2Sr(VO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with eight equivalent VO4 tetrahedra. There are four shorter (2.76 Å) and two longer (2.93 Å) K–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent KO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaV2O6 by Materials Project

Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗