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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgClO4 by Materials Project

HgOClO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ClO3 clusters and two HgO ribbons oriented in the (0, 1, 0) direction. In each ClO3 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.02 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Hg2S3ClO12 by Materials Project

Hg2Tl3S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.21–2.54 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.87 Å. The Hg–Cl bond length is 2.35 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.90–3.57 Å. The Tl–Cl bond length is 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Tl–O bond distances ranging from 2.78–3.44 Å. The Tl–Cl bond length is 3.40 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.30 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, one Tl1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Hg2+, two Tl1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+, two Tl1+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg2S3ClO12 by Materials Project

Rb3Hg2S3O12Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. The Rb–Cl bond length is 3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.62 Å. There are one shorter (3.78 Å) and one longer (3.85 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.86–3.35 Å. The Rb–Cl bond length is 3.43 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.18–2.57 Å. In the second Hg2+ site, Hg2+ is bonded to four O2- and one Cl1- atom to form distorted HgClO4 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.15–2.94 Å. The Hg–Cl bond length is 2.36 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three HgO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Hg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+, one Hg2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Hg2+, and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗