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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCa(PO3)3 by Materials Project

KCa(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent CaO6 octahedra. All K–O bond lengths are 2.85 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Ca–O bond lengths are 2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CaP2O7 by Materials Project

K2CaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.14 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 2.80–3.14 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.42 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 three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–46°. There is three shorter (1.53 Å) and one longer (1.66 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 three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–41°. There is three shorter (1.53 Å) and one longer (1.66 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa10(PO4)7 by Materials Project

Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.73 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 a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one 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 a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ca(PO4)2 by Materials Project

K3Ca(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 3.02–3.21 Å. In the second K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.38 Å) Ca–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ca, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to four K, one Ca, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaPO5 by Materials Project

KCaPO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K, two equivalent Ca, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2(P2O9)2 by Materials Project

KCa2(P2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗