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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2VO2F3 by Materials Project

K2VO2F3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.65–2.90 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (2.79 Å) and two longer (3.05 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–2.95 Å. V5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.67 Å. There are a spread of V–F bond distances ranging from 1.89–2.24 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V5+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVOF3 by Materials Project

KVOF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–F bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.72–2.98 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.91–2.21 Å. O2- is bonded in a distorted single-bond geometry to two K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVOF3 by Materials Project

KVOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.84 Å. There are a spread of K–F bond distances ranging from 2.74–2.94 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.89 Å. There are a spread of K–F bond distances ranging from 2.74–2.97 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.90–2.21 Å. O2- is bonded in a distorted single-bond geometry to two K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗