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All sourcesNASA NTRSDOE OSTI
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 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 KPO3 by Materials Project

KPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.77–3.46 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 2.64–3.26 Å. In the third 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 2.71–3.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. 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 bent 120 degrees 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 three K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three 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↗