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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VO3 by Materials Project

VO3 crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two VO3 sheets oriented in the (0, 0, 1) direction. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent V atoms. In the second O site, O is bonded in a water-like geometry to two equivalent V atoms.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on K4BaV6O18 by Materials Project

K4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.88 Å) and three longer (2.99 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.36 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.36 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There is two shorter (1.68 Å) and two longer (1.81 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one K1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4BaV6O18 by Materials Project

Rb4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.95 Å) and three longer (3.11 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.64 Å. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ba2+, and one V5+ atom.

36 MATERIALS SCIENCE↗