SEARCH · Engineering Papers

Results for “K-O-P-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.

SourceResearch connectionFrom yearThrough year

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

17 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on K2V(PO4)2 by Materials Project

K2V(PO4)2 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.37 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent K1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KVPO5 by Materials Project

KVOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.73–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. There are two 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 and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 1.74–2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2V2P4O15 by Materials Project

K2(VO)2P4O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.39 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.40 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.26 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3V2(PO4)3 by Materials Project

K3V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.74 Å. In the second 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 2.55–2.79 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KVPO5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV2PO11 by Materials Project

KV2PO11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.64–2.21 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of V–O bond distances ranging from 1.68–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one V, and one O atom. The O–O bond length is 1.62 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two V atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two V atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent V atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2V3P4O17 by Materials Project

K2V3P4O17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.96–3.28 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.31 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. In the third V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.01 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV2PO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KVPO6 by Materials Project

KVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.08 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one V atom. In the third O site, O is bonded in a 3-coordinate geometry to one K and two equivalent V atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV3P4O17 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KVP2O7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K6V6P6O31 by Materials Project

K6V6P6O31 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.85–3.27 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.38 Å. There are four inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.04 Å. In the second V+4.33+ site, V+4.33+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.05 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.71–2.08 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.71–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+4.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one V+4.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV4P7O24 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV2PO8 by Materials Project

KV2O4PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.81–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.31 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. In the fourth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. In the fifth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. In the seventh V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the eighth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to two K1+ and one V5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV3(PO4)4 by Materials Project

KV3P4O16 crystallizes in the monoclinic P2_1 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 2.89–3.27 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.34 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.17 Å. In the third V+3.67+ site, V+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+3.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+3.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+3.67+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V+3.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two V+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on KV2(PO5)3 by Materials Project

KV2(PO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.28 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–2.31 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 1.61–2.20 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a water-like geometry to one K and one V atom. In the eleventh O site, O is bonded in a single-bond geometry to one K and one V atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one K and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K3V(PO4)2 by Materials Project

36 MATERIALS SCIENCE↗