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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBaVO4 by Materials Project

KBaVO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Ba2+, and one V5+ atom.

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 KBaV5O18 by Materials Project

KBaV5O16O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one KBaV5O16 framework. In the KBaV5O16 framework, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.55–3.25 Å. Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.22 Å. There are five inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.72–2.16 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.35 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.28 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one K and three V atoms to form distorted edge-sharing OKV3 tetrahedra. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the third O site, O is bonded to six V atoms to form distorted OV6 octahedra that share an edgeedge with one OV6 octahedra and edges with two equivalent OKV3 tetrahedra. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, and two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one V atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ba, and one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom.

36 MATERIALS SCIENCE↗