Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K-Mo-Na-O-V”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Na5V2(MoO4)6 by Materials Project

K3Na5V2(MoO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.88 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.76–2.85 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.89 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.68–2.92 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.90 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.90 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.64–2.90 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V4+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eight OK3NaVMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with four OKNa3VMo octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent Mo+5.33+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two equivalent V4+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with six OK2Na2VMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.33+ atoms. In the tenth O2- site, O2- is bonded to one K1+, three Na1+, one V4+, and one Mo+5.33+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OKNa3VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.33+ atoms. In the twelfth O2- site, O2- is bonded to two K1+, two Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with four OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.33+ atoms. In the fifteenth O2- site, O2- is bonded to three K1+, one Na1+, one V4+, and one Mo+5.33+ atom to form distorted OK3NaVMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V7MoO24 by Materials Project

KNa7V7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.76 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, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.77 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, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.75 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.73 Å. There are three inequivalent V+4.86+ sites. In the first V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.90 Å. In the second V+4.86+ site, V+4.86+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.89–1.92 Å. In the third V+4.86+ site, V+4.86+ 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°. There is three shorter (1.89 Å) and three longer (1.92 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 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°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.86+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.86+ atoms. In the third O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.86+ atoms to form distorted face-sharing OKNa3V2 octahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.86+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4VMo7O20 by Materials Project

K4Na4VMo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.52 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.67–2.48 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.69–2.52 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.50 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.57–3.17 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.66–3.02 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.62–3.07 Å. In the eighth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.65–2.76 Å. In the ninth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.60–3.13 Å. In the tenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.50 Å) K–O bond lengths. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.91–2.55 Å. In the twelfth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.01–2.52 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 1.85–2.55 Å. In the fourteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.01–3.25 Å. In the fifteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) K–O bond lengths. In the sixteenth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.86–3.22 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.56–2.25 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.34 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.55–2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.48 Å. In the fifth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.47–2.69 Å. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.54–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.49–2.67 Å. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (2.16 Å) Na–O bond length. In the ninth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.81–2.92 Å. In the tenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.89 Å. In the eleventh Na1+ site, Na1+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.65–2.88 Å. In the twelfth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.99 Å. In the thirteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.69 Å) and one longer (2.61 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.79–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.71–3.03 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.83–2.88 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.90–2.81 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.62 Å. In the third V2+ site, V2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.93 Å. In the fourth V2+ site, V2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the second Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.31 Å) Mo–O bond lengths. In the third Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.30 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.22 Å. In the sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.40 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.07–2.34 Å. In the ninth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.07 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.08 Å. In the eleventh Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.07 Å. In the twelfth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.86–2.13 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.08 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.92–2.06 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.09 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.44 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.61 Å. In the nineteenth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.85–2.57 Å. In the twentieth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.49 Å. In the twenty-first Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.69 Å. In the twenty-second Mo+4.29+ site, Mo+4.29+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.90–2.68 Å. In the twenty-third Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the twenty-fourth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the twenty-fifth Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the twenty-sixth Mo+4.29+ site, Mo+4.29+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the twenty-seventh Mo+4.29+ site, Mo+4.29+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.13 Å. In the twenty-eighth Mo+4.29+ site, Mo+4.29+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.43 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Mo+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Na1+, and two Mo+4.29+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Mo+4.29+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo+4.29+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+4.29+ and one O2- atom. The O–O bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geome

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5V3Mo5O24 by Materials Project

K3Na5V3Mo5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four KO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.95 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.93 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.96 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.85–2.06 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. There are five inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mo–O bond distances ranging from 1.92–2.00 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.98 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–2.01 Å. In the fifth Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mo–O bond distances ranging from 1.90–1.96 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.67+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with three OK3NaVMo octahedra. The corner-sharing octahedra tilt angles range from 53–54°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, and two V+4.67+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent OKNa3V2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OK3NaVMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom. In the fourteenth O2- site, O2- is bonded to one K1+, three Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OKNa3VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom. In the sixteenth O2- site, O2- is bonded to two K1+, two Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK3NaVMo octahedra and faces with four OK3NaV2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the nineteenth O2- site, O2- is bonded to three K1+, one Na1+, one V+4.67+, and one Mo+5.20+ atom to form distorted OK3NaVMo octahedra that share corners with four OKNa3VMo octahedra, edges with two equivalent OK3NaV2 octahedra, and faces with three OKNa3V2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo+5.20+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Na1+, and two Mo+5.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.20+ atoms. In the twenty-third O2- site, O2- is bonded to three K1+, one Na1+, and two V+4.67+ atoms to form distorted OK3NaV2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK3NaVMo octahedra, and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twenty-fourth O2- site, O2- is bonded to four Na1+ and two V+4.67+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK3NaV2 octahedra and faces with five OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3V2(MoO5)2 by Materials Project

KNa3V2(MoO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.89 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.90 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.91 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–2.96 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.92 Å. In the seventh 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 2.59–3.20 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.88 Å. There are twenty-four 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 2.38–3.00 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 2.38–2.98 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 2.39–2.96 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 2.39–2.99 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 2.33–2.98 Å. In the sixth 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 2.42–2.98 Å. In the seventh 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 2.36–3.03 Å. In the eighth 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 2.33–3.05 Å. In the ninth 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 2.40–2.97 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the eleventh 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 2.41–2.90 Å. In the twelfth 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 2.50–2.93 Å. In the thirteenth 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 2.32–3.00 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the fifteenth 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 2.38–2.98 Å. In the sixteenth 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 2.40–2.98 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the eighteenth 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 2.41–3.01 Å. In the nineteenth 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 2.33–3.03 Å. In the twentieth 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 2.41–2.99 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. In the twenty-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 2.42–2.93 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.77 Å. In the twenty-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 2.42–2.98 Å. There are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is two shorter (1.78 Å) and two longer (1.88 Å) V–O bond length. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. 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 MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. 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 MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the ninth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eleventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the twelfth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the thirteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the fifteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two V

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3V2(MoO6)2 by Materials Project

KNa3V2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–2.84 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 NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.93 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.93 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–O bond distances ranging from 1.74–2.24 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.92 Å) and one longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.02 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mo–O bond distances ranging from 1.89–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. 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 distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two V4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na5VMo7O24 by Materials Project

K3Na5VMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.79–2.87 Å. There are four inequivalent Na1+ sites. In the first 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 two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.84 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.84 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.04–2.07 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.04 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with three KO12 cuboctahedra, and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the second O2- site, O2- is bonded to one K1+, three Na1+, and two Mo+5.43+ atoms to form distorted OKNa3Mo2 octahedra that share corners with eight OK2Na2Mo2 octahedra and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo+5.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V2+, and one Mo+5.43+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+, two Na1+, and two Mo+5.43+ atoms. In the sixth O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two K1+, two Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OKNa3Mo2 octahedra, edges with two equivalent OK2Na2VMo octahedra, and faces with three OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O2- site, O2- is bonded to two K1+, two Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK2Na2VMo octahedra that share corners with six OK2Na2Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with five OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. In the ninth O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OK2Na2Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the eleventh O2- site, O2- is bonded to three K1+, one Na1+, and two Mo+5.43+ atoms to form distorted OK3NaMo2 octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four OK3NaMo2 octahedra, and faces with four OKNa3Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo+5.43+ atoms. In the thirteenth O2- site, O2- is bonded to three K1+, one Na1+, one V2+, and one Mo+5.43+ atom to form distorted OK3NaVMo octahedra that share corners with twelve OKNa3Mo2 octahedra, edges with four equivalent OK3NaMo2 octahedra, and faces with four OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V2+, and one Mo+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa7V6(MoO12)2 by Materials Project

KNa7V6(MoO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of K–O bond distances ranging from 2.69–2.79 Å. There are five 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 NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 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 NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.81 Å. In the third 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, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.82 Å. In the fourth 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, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.79 Å. In the fifth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.80 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.90–1.93 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one KO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is five shorter (1.91 Å) and one longer (1.93 Å) V–O bond length. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four 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°. There is three shorter (1.91 Å) and three longer (1.92 Å) Mo–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.67+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.67+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two equivalent V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent V+4.67+ atoms. In the ninth O2- site, O2- is bonded to one K1+, three Na1+, and two equivalent V+4.67+ atoms to form distorted corner-sharing OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Na1+ and two equivalent V+4.67+ atoms to form distorted corner-sharing ONa4V2 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na6V5(MoO8)3 by Materials Project

K2Na6V5(MoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of K–O bond distances ranging from 2.68–2.82 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 NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.86 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.85 Å. In the third 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, faces with three MoO6 octahedra, and faces with five VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.85 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.93–2.03 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.91–2.00 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.97 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the fourth O2- site, O2- is bonded to one K1+, three Na1+, and two V+4.40+ atoms to form distorted OKNa3V2 octahedra that share corners with two equivalent OKNa3V2 octahedra and faces with three OK2Na2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two V+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share edges with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two V+4.40+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V+4.40+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V+4.40+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two V+4.40+ atoms to form distorted OK2Na2V2 octahedra that share corners with two equivalent ONa4V2 octahedra, edges with two equivalent OK2Na2V2 octahedra, and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four Na1+ and two V+4.40+ atoms to form distorted ONa4V2 octahedra that share corners with two equivalent OK2Na2V2 octahedra and faces with two equivalent OKNa3V2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗