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DOE OSTI2020

Materials Data on KPO3 by Materials Project

KPO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.95 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second 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 KPO3 by Materials Project

KPO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.12 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 2.80–3.11 Å. There are two inequivalent P5+ sites. In the first 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 1.50–1.65 Å. In the second 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 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the sixth 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 K2PO4 by Materials Project

K2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 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 2.70–2.98 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.53 Å) and one longer (1.70 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to five K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3PO4 by Materials Project

K3PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.77–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.93 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO3 by Materials Project

KPO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 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 2.76–3.17 Å. There are two inequivalent P5+ sites. In the first 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 1.50–1.64 Å. In the second 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 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the sixth 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 KPO3 by Materials Project

KPO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.06 Å. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.63 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8PO3 by Materials Project

K8PO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to one P2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KPO3 tetrahedra. The K–P bond length is 3.13 Å. All K–O bond lengths are 2.92 Å. P2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4P2O7 by Materials Project

K4P2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (3.05 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra. All K–O bond lengths are 2.64 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO4 by Materials Project

KPO4 crystallizes in the monoclinic P2_1/c 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 2.83–3.22 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the second O site, O is bonded in a 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 equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO4 by Materials Project

KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.98 Å) K–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO4 by Materials Project

KPO4 crystallizes in the monoclinic P2_1/m 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 2.82–3.21 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a 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 equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(PO4)2 by Materials Project

K(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a 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 one K 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. In the seventh O site, O is bonded in a single-bond geometry to one K and one P atom. In the eighth 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 K4P4O15 by Materials Project

K4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.27 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4P4O5 by Materials Project

K4P3O5P crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two phosphine molecules and one K4P3O5 framework. In the K4P3O5 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.20 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third 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 2.63–2.95 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 2.58–2.87 Å. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.69 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P+1.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3P3O10 by Materials Project

K3P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.07 Å. In the second K site, K is bonded in a 5-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a bent 120 degrees geometry to two O atoms. Both P–O bond lengths are 1.51 Å. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P site, P is bonded in a bent 120 degrees geometry to two O atoms. Both P–O bond lengths are 1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K and two O atoms. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO3 by Materials Project

KPO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KPO3 sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.83 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3PO5 by Materials Project

K3PO5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are two shorter (2.84 Å) and eight longer (3.10 Å) K–O bond lengths. 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 2.68–3.05 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the second O site, O is bonded in a distorted single-bond geometry to five K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPO4 by Materials Project

KPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.00 Å. In the third 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 2.83–3.10 Å. In the fourth 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 2.82–3.25 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 1.53–1.55 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one 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 two K and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗