Materials Data on HgTe5H36C12N3(OF5)5 by Materials Project

Abstract

(N(CH3)4)3HgTe5(OF5)5 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve tetramethylammonium molecules and four HgTe5(OF5)5 clusters. In each HgTe5(OF5)5 cluster, Hg is bonded to five O atoms to form HgO5 trigonal bipyramids that share corners with five TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Hg–O bond distances ranging from 2.26–2.38 Å. There are five inequivalent Te sites. In the first Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There is one shorter (1.90 Å) and four longer (1.91 Å) Te–F bond length. In the second Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.92 Å. In the third Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. In the fourth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.83 Å. There are a spread of Te–F bond distances ranging from 1.89–1.91 Å. In the fifth Te site, Te is bonded to one O and five F atoms to form TeOF5 octahedra that share a cornercorner with one HgO5 trigonal bipyramid. The Te–O bond length is 1.82 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Hg and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hg and one Te atom. There are twenty-five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom. In the eleventh F site, F is bonded in a single-bond geometry to one Te atom. In the twelfth F site, F is bonded in a single-bond geometry to one Te atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Te atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Te atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Te atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Te atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Te atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Te atom. In the twentieth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Te atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Te atom.