Materials Data on Hg2Sb7H2Xe3F59 by Materials Project

Abstract

(XeF5)3Hg2Sb7H2F44 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six XeF5 clusters and one Hg2Sb7H2F44 sheet oriented in the (0, 1, 1) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.96 Å) and four longer (1.97 Å) Xe–F bond length. There are five 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 Hg2Sb7H2F44 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.51 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Hg–F bond distances ranging from 2.32–2.61 Å. There are seven inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. In the fifth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the sixth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.95 Å. In the seventh Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H site, H is bonded in a distorted linear geometry to two F atoms. There is one shorter (0.97 Å) and one longer (1.54 Å) H–F bond length. There are forty-four 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 bent 150 degrees geometry to one Sb and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Hg and 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 distorted linear geometry to one Hg and one Sb atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the ninth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Hg and one H atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the sixteenth F site, F is bonded in a distorted water-like geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a water-like geometry to one Hg and one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Sb and one H atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-eighth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom. In the thirtieth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-fourth F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the thirty-fifth F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirty-ninth F site, F is bonded in a linear geometry to one Hg and one Sb atom. In the fortieth F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-first F site, F is bonded in a distorted linear geometry to one Hg and one Sb atom. In the forty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the forty-fourth F site, F is bonded in a single-bond geometry to one Sb atom.