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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCo4(PO4)3 by Materials Project

KCo4(PO4)3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.20 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Co–O bond distances ranging from 1.98–2.35 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, edges with three CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Co–O bond distances ranging from 2.05–2.51 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.99–2.21 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Co2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(PO3)3 by Materials Project

KCoP3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.82 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Co–O bond lengths are 2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2(PO4)2 by Materials Project

KCo2(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.89–1.93 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 CoO4 tetrahedra. 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 four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Co+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo(PO3)3 by Materials Project

KCoP3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.26 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 2.73–3.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.95–2.51 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.23 Å. There are six 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 CoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.47–1.66 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.48–1.69 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Co2+, and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4CoP6O25 by Materials Project

K4P6O19CoO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four cobalt;hexahydrate molecules and one K4P6O19 framework. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms.

36 MATERIALS SCIENCE↗