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DOE OSTI2020

Materials Data on LiAs(XeF4)3 by Materials Project

LiAs(XeF4)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two LiAs(XeF4)3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two 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 F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share a cornercorner with one AsF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.77–1.82 Å. There are twelve 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 120 degrees geometry to one Xe and one Li atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the sixth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Li and one As 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 As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2As6Xe5F46 by Materials Project

Xe5Nd2As6F46 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Xe5Nd2As6F46 ribbons oriented in the (0, 1, 0) direction. there are three 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 (2.15 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 (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Nd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.46 Å. There are three 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 1.74–1.85 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 1.74–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are seventeen 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 As atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted linear geometry to one Nd and 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 distorted bent 150 degrees geometry to one Nd and one As 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 linear geometry to one Xe and one Nd atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe 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 linear geometry to one Xe and one Nd atom. In the sixteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the seventeenth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As4Xe5F34 by Materials Project

Xe5Ca2As4F34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Xe sites. In the first 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. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.84 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 1.74–1.82 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 1.76–1.83 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ca and 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 As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a linear geometry to one Ca and 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 bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca 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 bent 150 degrees geometry to one Ca and one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ca and one As 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 Xe and one Ca atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuXe2F17 by Materials Project

Xe2AuF17 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Xe2AuF17 clusters. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.30 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.62 Å. Au is bonded in an octahedral geometry to six F atoms. There are a spread of Au–F bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe and one Au atom. In the second F site, F is bonded in a single-bond geometry to one Au 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 linear geometry to two Xe atoms. In the fifth F site, F is bonded in a single-bond geometry to one Xe 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 Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Au atom. In the ninth F site, F is bonded in a single-bond geometry to one Au atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Au atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and two Xe4Au clusters. In two of the Sb2F11 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. There are eleven 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 the third F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth F site, F is bonded in a single-bond geometry to 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 single-bond geometry to 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 single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In two of the Sb2F11 clusters, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.05 Å. There are eleven 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 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 single-bond geometry to 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 single-bond geometry to 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 single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In each Xe4Au cluster, there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the fourth Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. Au is bonded in a 5-coordinate geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb(XeF6)3 by Materials Project

PbAs(XeF4)3AsF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four AsF6 clusters and one PbAs(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two 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 PbAs(XeF4)3 sheet, there are three inequivalent Xe sites. In the first 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. 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. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.65 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb 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 bent 150 degrees geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb 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 distorted single-bond geometry to one Pb and 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 As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrP2(XeF6)3 by Materials Project

SrP2(XeF6)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SrP2(XeF6)3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.51–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sr atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Sr and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgP2Xe5F22 by Materials Project

XeF2Hg(XeF2)4(PF6)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of four Hg(XeF2)4 clusters, eight PF6 clusters, and four XeF2 clusters. In each Hg(XeF2)4 cluster, 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 (2.04 Å) and one longer (2.13 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 (2.04 Å) and one longer (2.15 Å) Xe–F bond lengths. Hg is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.30 Å) and two longer (2.36 Å) Hg–F bond lengths. There are four 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 distorted bent 120 degrees geometry to one Xe and one Hg 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 Hg atom. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.67 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a single-bond geometry to one P atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAs2(XeF6)3 by Materials Project

SrAs2(XeF6)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SrAs2(XeF6)3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. 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. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Sr is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Sr–F bond distances ranging from 2.53–2.78 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 1.76–1.83 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 1.76–1.81 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Sr and 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 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 As atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr 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 distorted bent 120 degrees geometry to one Sr and one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five 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 As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two 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 bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, 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 (2.00 Å) and one longer (2.21 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 (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three 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 bent 150 degrees geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
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 AsSXe2(OF3)3 by Materials Project

Xe2S(OF)3AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four Xe2S(OF)3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 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 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 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 As atom. In each Xe2S(OF)3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.31 Å. The Xe–F bond length is 2.01 Å. In the second Xe site, Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.29 Å. The Xe–F bond length is 2.02 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There are a spread of S–O bond distances ranging from 1.42–1.50 Å. The S–F bond length is 1.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. There are three 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 S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cost-Benefit Assessment of Krypton and Xenon Recovery from Aqueous Reprocessing

The purpose of this paper is to provide an understanding of the cost-benefit of capturing Kr and Xe from the existing process of aqueous reprocessing of UNF. The study accomplishes this with a market assessment of Xe prices and volumes today, coupled with a cost estimate of Kr and Xe capture out of cryogenic distillation within aqueous reprocessing. The market assessment shows that the average price of Xe is about $\$ $60/L while the average price of Kr is about $\$ $1/L. The assessment also shows that the market structure for Xe is one of oligopoly, in other words, very few suppliers to the Xe market. The assessment shows growing demand for Xe, particularly in medical applications like anesthesia. The cost assessment finds the unit cost of Xe to range from $\$ $71.50/L to $\$ $131.13/L. This range is only slightly above the current range of market prices today, and with growing demand for Xe, prices could reach the range it would take to support extraction of Xe from aqueous reprocessing. On the other hand, the estimated cost range for Kr is $\$ $830.15/L up to $\$ $1,522.52/L, which far exceeds the range of market prices for Kr. However, as the text notes, Kr capture is already part of aqueous reprocessing so these costs are sunk costs (already incurred) whereas the cost estimates for Xe are marginal cost (if Xe is desired, then the cost estimate would result from the Xe capture).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

SCGSR Final Report

Dual phase noble liquid time projection chambers (TPCs) have an unprecedented sensitivity towards dark matter searches and neutrinos, owing to their ability to detect single electrons. When a particle deposits energy into one of these detectors, electrons are released and drifted into a gaseous region of high electric field. In the gas, the electrons are accelerated to produce extra light into what is called an S2 pulse. This light is far easier to detect than the current induced from a single electron. The two widely used elements for noble liquid detectors are Xe and Ar. Xe has a larger chance of being hit by neutrinos or dark matter, but ends with a lower (i.e. harder to detect) energy when struck. However, Ar light is hard to reflect and detect due to its short wavelength which is absorbed by most materials. While one may use TPB to re-emit this light at a longer wavelength, spatial variations of TPB thickness can smear the amount of re-emitted light, and thus cause a poor S2 energy resolution and spatial resolution. Furthermore, a single electron pulse in Ar is spread over a much longer time than one in Xe, which makes it harder to identify single electrons in Ar. The goal of Xe doping is to combine the best aspects of Ar with the best aspects of Xe. More specifically, this means a detector with a larger yield of photons and electrons produced per energy deposition, an ability to collect more of the light given by those signals, and a narrower pulse from the electron signal. During this project, we developed and operated a detector that can overcome the thermodynamic challenges of Xe doping – namely, preventing Xe from freezing. In the first experimental run during this award period, we found that we can achieve at least 5% of Xe in LAr, and measure the Xe concentration in the gas. In the second run, we installed our detector and saw the first S2 pulses in a dual phase Xe doped LAr TPC. With the data we took, we quantified the effect of Xe doping on the detectability of wavelength-shifted light produced in a Xe doped Ar mixture, as well as the single electron pulse shape. While the Ar light has successfully been wavelength shifted, we learned that much to our surprise, Xe doping actually makes the S2 pulse wider before it makes it narrower.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on P2Pb(XeF6)3 by Materials Project

PbP(XeF4)3PF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four PF6 clusters and one PbP(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is four shorter (1.63 Å) and two longer (1.67 Å) P–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the PbP(XeF4)3 sheet, 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 (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.66 Å. P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.72 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. The F–Xe bond length is 2.08 Å. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb2Xe5F22 by Materials Project

BaNb2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaNb2(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 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaNb2(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 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ba–F bond distances ranging from 2.83–3.10 Å. Nb is bonded to six F atoms to form NbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Nb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba 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 distorted single-bond geometry to one Ba and one Nb atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRu2Xe5F22 by Materials Project

BaRu2(XeF5)4XeF2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four XeF2 clusters and one BaRu2(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 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaRu2(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 2.07 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ba–F bond distances ranging from 2.77–3.03 Å. Ru is bonded to six F atoms to form RuF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.89 Å) and two longer (1.90 Å) Ru–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the third F site, F is bonded in a distorted single-bond geometry to one Ba and one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom.

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↗