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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgAs2(XeF9)2 by Materials Project

MgAs2(XeF9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgAs2(XeF9)2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.13 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 1.99–2.15 Å. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. There are eighteen 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 Mg and one As atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As 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 Xe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a linear geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As 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 bent 150 degrees geometry to one Mg and one As atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAs2(XeF5)4 by Materials Project

MgAs2(XeF5)4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgAs2(XeF5)4 clusters. 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 (2.03 Å) and one longer (2.16 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 (2.03 Å) and one longer (2.14 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 (2.03 Å) and one longer (2.15 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 (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–F bond distances ranging from 2.00–2.04 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.76–1.85 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.86 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 single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As 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 distorted bent 120 degrees geometry to one Xe and one Mg atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe 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 Xe atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg 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 distorted bent 120 degrees geometry to one Xe and one Mg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAs2(XeF8)2 by Materials Project

MgAs2(XeF8)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two MgAs2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (1.96 Å) and four longer (2.05 Å) Mg–F bond lengths. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. There are six 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 Mg and one As 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 As 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 linear geometry to one Xe and one Mg atom.

36 MATERIALS SCIENCE↗