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All sourcesNASA NTRSDOE OSTI
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 XeF6 by Materials Project

XeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. In the second Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.45 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.44 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.45 Å. There are twenty-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 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 bent 120 degrees 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 Xe 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 single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe 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 single-bond geometry to one Xe 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 Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeF6 by Materials Project

XeF6 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.98–2.38 Å. In the second Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.97–2.39 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. There are twenty-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 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 sixth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. 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 Xe 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 Xe 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 single-bond geometry to one Xe 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 Xe atom. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Au(XeF6)2 by Materials Project

AuSb2(XeF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuSb2(XeF6)2 cluster. Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a linear geometry to two equivalent Xe and two equivalent F atoms. Both Au–F bond lengths are 2.18 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.04 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Au 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 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.

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 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 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 XeF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HXe2F15 by Materials Project

(XeF6)4(HF2)2F2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, four hydrogen fluoride hydrogen fluoride molecules, and four XeF6 clusters. In each XeF6 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the second Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.48 Å. There are twelve 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 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 Xe atom. In the ninth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. 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 bent 120 degrees geometry to two Xe atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗