Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “KPHO3”

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.

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

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KPHO3 by Materials Project

KPHO3 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 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.71–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. There are four inequivalent P4+ sites. In the first P4+ site, P4+ 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 P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P4+ site, P4+ 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 fourth P4+ site, P4+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a 3-coordinate geometry to two K1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two P4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH2O3 by Materials Project

KH(PO3H) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KPHO3 framework. In the KPHO3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.95 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.42 Å. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one P5+, and one H 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 single-bond geometry to two equivalent K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one K1+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗