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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuSb2(XeF5)4 by Materials Project

CuSb(Xe2F7)2SbF6 crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two SbF6 clusters and two CuSb(Xe2F7)2 ribbons oriented in the (0, 0, 1) direction. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In each CuSb(Xe2F7)2 ribbon, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.30 Å) Cu–F bond lengths. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a linear geometry to one Cu and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2(XeF4)6 by Materials Project

Cu(XeF2)6(SbF6)2 is Fluorite structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Cu(XeF2)6 clusters and six SbF6 clusters. In each Cu(XeF2)6 cluster, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.17 Å) Xe–F bond lengths. Cu is bonded in an octahedral geometry to six equivalent F atoms. All Cu–F bond lengths are 2.02 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb3XeF23 by Materials Project

XeF5CuSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CuSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CuSb3F18 framework, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Cu–F bond distances ranging from 1.93–2.25 Å. In the second Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Cu–F bond distances ranging from 1.94–2.13 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a linear geometry to one Cu and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗