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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNaV2O6 by Materials Project

KNaV2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V8O20 by Materials Project

KNa7V8O20 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.51–2.82 Å. There are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.95 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of V–O bond distances ranging from 1.82–2.19 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of V–O bond distances ranging from 1.82–2.15 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of V–O bond distances ranging from 1.83–2.14 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 1.82–2.13 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the eighth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two V4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two V4+ atoms to form distorted corner-sharing ONa4V2 octahedra. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent V4+ atoms to form distorted OK2Na2V2 octahedra that share corners with four OKNaV2 tetrahedra and faces with two equivalent OK2Na2V2 octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two V4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Na1+, and two V4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two V4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the seventeenth O2- site, O2- is bonded to one K1+, one Na1+, and two equivalent V4+ atoms to form distorted OKNaV2 tetrahedra that share corners with three ONa4V2 octahedra and corners with two equivalent OKNaV2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–80°. In the eighteenth O2- site, O2- is bonded to two Na1+ and two V4+ atoms to form distorted ONa2V2 tetrahedra that share a cornercorner with one ONa4V2 octahedra and corners with two equivalent ONa2V2 tetrahedra. The corner-sharing octahedral tilt angles are 85°. In the nineteenth O2- site, O2- is bonded to two Na1+ and two equivalent V4+ atoms to form distorted ONa2V2 tetrahedra that share a cornercorner with one ONa4V2 octahedra and corners with two equivalent ONa2V2 tetrahedra. The corner-sharing octahedral tilt angles are 21°. In the twentieth O2- site, O2- is bonded to two Na1+ and two V4+ atoms to form distorted ONa2V2 tetrahedra that share corners with three ONa4V2 octahedra and corners with two equivalent ONa2V2 tetrahedra. The corner-sharing octahedra tilt angles range from 22–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V8O24 by Materials Project

KNa7V8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All K–O bond lengths are 2.69 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.67 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.67 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.67 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All V–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V8O24 by Materials Project

KNa7V8O24 is Esseneite-like structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.24 Å. There are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and four longer (2.44 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.77 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.78 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two Na1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Na1+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaV10O38 by Materials Project

K4NaV10O34(O2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules and one K4NaV10O34 framework. In the K4NaV10O34 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.26 Å. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.46 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 1.74–2.12 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 1.63–2.41 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 1.63–2.41 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 1.64–2.29 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 1.64–2.30 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to 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 2-coordinate geometry to one K and 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 bent 120 degrees geometry to two 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 two K and one V atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Na atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one Na atom.

36 MATERIALS SCIENCE↗