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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdAs2(XeF5)4 by Materials Project

CdAs2(XeF5)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdAs2(XeF5)4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.29–2.50 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.84 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Cd 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 bent 150 degrees geometry to one Xe and one Cd atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cd atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cd atom. In the twelfth F site, F is bonded in a water-like geometry to one Cd and one As atom. In the thirteenth F site, F is bonded in a water-like geometry to one Cd and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a single-bond geometry to one As atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cd atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on CdAs2 by Materials Project

CdAs2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As1- atoms to form distorted corner-sharing CdAs4 trigonal pyramids. All Cd–As bond lengths are 2.76 Å. As1- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent As1- atoms. Both As–As bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(CdAs2)2 by Materials Project

Ba3Cd2As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven As+2.50- atoms to form BaAs7 pentagonal bipyramids that share corners with six equivalent BaAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, an edgeedge with one BaAs6 octahedra, edges with four equivalent BaAs7 pentagonal bipyramids, edges with three equivalent CdAs4 tetrahedra, a faceface with one BaAs6 octahedra, and faces with three equivalent BaAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ba–As bond distances ranging from 3.44–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with twelve equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with two equivalent BaAs7 pentagonal bipyramids, edges with four equivalent CdAs4 tetrahedra, and faces with two equivalent BaAs7 pentagonal bipyramids. There are two shorter (3.32 Å) and four longer (3.38 Å) Ba–As bond lengths. Cd2+ is bonded to four As+2.50- atoms to form CdAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with seven equivalent BaAs7 pentagonal bipyramids, corners with two equivalent CdAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, edges with three equivalent BaAs7 pentagonal bipyramids, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–As bond distances ranging from 2.79–2.86 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 7-coordinate geometry to four Ba2+ and three equivalent Cd2+ atoms. In the second As+2.50- site, As+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one As+2.50- atom. The As–As bond length is 2.52 Å.

36 MATERIALS SCIENCE↗