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80 records · Page 5
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DOE OSTI2020

Materials Data on TeC4S4N8(ClO4)2 by Materials Project

C2Te(N2S)2(CN2SO)2(ClO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2Te(N2S)2 clusters, four CN2SO clusters, and four ClO3 clusters. In each C2Te(N2S)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are four inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. In the third N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the fourth N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. Te4+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.44 Å) and one longer (2.55 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N+0.75+ and one Te4+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one Te4+ atom. In each CN2SO cluster, C4+ is bonded in a linear geometry to two N+0.75+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N+0.75+ sites. In the first N+0.75+ site, N+0.75+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.75+ site, N+0.75+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N+0.75+ and one O2- atom. The S–O bond length is 1.45 Å. O2- is bonded in a single-bond geometry to one S2- atom. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO6)2 by Materials Project

Mg(H2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlClO3 by Materials Project

TlClO3 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ramor molecules and three ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Br12ClO15 by Materials Project

(TaO)6(O2)3ClO3(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, six hydrogen peroxide molecules, twelve oxotantalum molecules, and two ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one Cl1- atom. The O–O bond length is 1.31 Å. The O–Cl bond length is 2.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.33 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. Cl1- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18N6(ClO)3 by Materials Project

Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
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 CoH18Br2N6ClO3 by Materials Project

Co(NH3)6ClO3(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrobromic acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO3 by Materials Project

ClONO2 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ammonia molecules and three ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

36 MATERIALS SCIENCE↗