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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBa4(FeAs)10 by Materials Project

KBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. All K–As bond lengths are 3.43 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.47 Å. There are three inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Fe–As bond lengths. In the third Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Ba2+ and four Fe+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3(FeAs)8 by Materials Project

KBa3(FeAs)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) K–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ba–As bond distances ranging from 2.79–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four As3- atoms. All Ba–As bond lengths are 2.87 Å. There are four inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. Both Fe–Fe bond lengths are 1.97 Å. There are one shorter (2.07 Å) and one longer (2.68 Å) Fe–As bond lengths. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–Fe bond length. There are one shorter (2.05 Å) and one longer (2.66 Å) Fe–As bond lengths. In the third Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. The Fe–Fe bond length is 1.96 Å. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. In the fourth Fe+2.12+ site, Fe+2.12+ is bonded in a 4-coordinate geometry to two Fe+2.12+ and two As3- atoms. There are one shorter (2.04 Å) and one longer (2.71 Å) Fe–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms. In the third As3- site, As3- is bonded in a 4-coordinate geometry to one K1+, one Ba2+, and two Fe+2.12+ atoms. In the fourth As3- site, As3- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa(FeAs)4 by Materials Project

KBa(FeAs)4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All K–As bond lengths are 3.41 Å. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.41 Å. Fe+2.25+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.31 Å. As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(FeAs)6 by Materials Project

K2Ba(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.45 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.41 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.34 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four Fe+2.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent K1+, one Ba2+, and four equivalent Fe+2.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2(FeAs)6 by Materials Project

KBa2(FeAs)6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) K–As bond lengths. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.35–3.49 Å. There are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Fe–As bond lengths. In the second Fe+2.17+ site, Fe+2.17+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three equivalent Ba2+, and four equivalent Fe+2.17+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three equivalent Ba2+, and four Fe+2.17+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four Fe+2.17+ atoms.

36 MATERIALS SCIENCE↗