Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “F-K-O-P-V”

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.

3 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3V2P2O8F3 by Materials Project

K3V2P2O8F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. There are one shorter (2.65 Å) and two longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.65 Å) and two longer (2.99 Å) K–O bond lengths. There are two shorter (2.61 Å) and one longer (3.18 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.68 Å) and two longer (2.87 Å) K–O bond lengths. There are two shorter (2.63 Å) and one longer (2.67 Å) K–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.00 Å) and one longer (2.16 Å) V–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2V3P2O13F2 by Materials Project

K2V3P2O13F2 crystallizes in the triclinic P-1 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 eight O and two F atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. There are one shorter (2.80 Å) and one longer (2.81 Å) K–F bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to seven O and two F atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. There are one shorter (2.77 Å) and one longer (3.23 Å) K–F bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to five O and one F atom to form distorted VO5F octahedra that share corners with four PO4 tetrahedra and a faceface with one VO5F octahedra. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. The V–F bond length is 2.11 Å. In the second V site, V is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of V–O bond distances ranging from 1.66–2.20 Å. There are one shorter (1.97 Å) and one longer (2.29 Å) V–F bond lengths. In the third V site, V is bonded to five O and one F atom to form distorted VO5F octahedra that share corners with four PO4 tetrahedra and a faceface with one VO5F octahedra. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. The V–F bond length is 2.11 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 corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one K, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one V, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to two K and one V atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a single-bond geometry to one K and one V atom. In the thirteenth O site, O is bonded in a single-bond geometry to one K atom. There are two inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two K and two equivalent V atoms. In the second F site, F is bonded in a distorted trigonal pyramidal geometry to two K and two V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVPO4F by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗