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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAs2 by Materials Project

BaAs2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.38–4.02 Å. There are six inequivalent As1- sites. In the first As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. The As–As bond length is 2.52 Å. In the third As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. In the fourth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. Both As–As bond lengths are 2.46 Å. In the fifth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. The As–As bond length is 2.58 Å. In the sixth As1- site, As1- is bonded in a 7-coordinate geometry to five Ba2+ and two As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAs2Xe5F22 by Materials Project

BaAs2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaAs2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaAs2(XeF5)4 framework, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.78–3.07 Å. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.78 Å) and two longer (1.79 Å) As–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ba and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗