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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2CuF4 by Materials Project

K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK4Cu2 octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuF4 by Materials Project

K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mcm 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.95 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.09 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to five K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third F1- site, F1- is bonded to five K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK4Cu2 octahedra, edges with eight FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuF4 by Materials Project

K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.93 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.07 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuF4 by Materials Project

K2CuF4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuF4 by Materials Project

K2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.09 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.22 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗