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At least 235 records · Page 13
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DOE OSTI2020

Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.

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Materials Data on SeBr by Materials Project

SeBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.24 Å. The Se–Br bond length is 2.42 Å. In the second Se site, Se is bonded in a water-like geometry to one Se and one Br atom. The Se–Br bond length is 2.44 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Se atom. In the second Br site, Br is bonded in a single-bond geometry to one Se atom.

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Materials Data on Ge2C2(SeF2)3 by Materials Project

Ge2C2(SeF2)3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight selenium;trifluoromethylgermanium molecules. Ge4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ge–Se bond lengths are 2.38 Å. C2+ is bonded in a trigonal non-coplanar geometry to three equivalent F1- atoms. All C–F bond lengths are 1.36 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Ge4+ and two equivalent F1- atoms. Both Se–F bond lengths are 3.28 Å. F1- is bonded in a single-bond geometry to one C2+ and one Se2- atom.

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Materials Data on Se by Materials Project

Se is beta Selenium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four cyclooctaselenium molecules. there are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to two Se atoms. Both Se–Se bond lengths are 2.36 Å. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fourth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.37 Å. In the eighth Se site, Se is bonded in a water-like geometry to two Se atoms.

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Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. Both N–Se bond lengths are 1.81 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the second Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the third Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the fourth Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms.

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Materials Data on SN by Materials Project

NS is red selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. Both N–S bond lengths are 1.63 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. Both N–S bond lengths are 1.63 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. Both N–S bond lengths are 1.63 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. Both N–S bond lengths are 1.63 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the third S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the fourth S1- site, S1- is bonded in a water-like geometry to two N1+ atoms.

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Materials Data on AsS by Materials Project

SAs is alpha Selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraarsenic tetrasulfide molecules. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.25 Å. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

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Materials Data on S by Materials Project

S is alpha Selenium-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexasulfur molecules. S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å.

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Materials Data on SN by Materials Project

NS is red selenium-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.63 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent S1- atoms. Both N–S bond lengths are 1.63 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. Both N–S bond lengths are 1.63 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a water-like geometry to two N1+ atoms.

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Materials Data on CSe2S2N2(OF)3 by Materials Project

SN2CF3(Se)2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 25278-09-5 molecules, four fluoroform molecules, eight selenium molecules, and four sulfur trioxide molecules.

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Materials Data on S by Materials Project

S is beta Selenium-like structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of three S ribbons oriented in the (0, 0, 1) direction. S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å.

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Materials Data on S by Materials Project

S is red selenium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexasulfur molecules and four s-10e molecules.

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Materials Data on S by Materials Project

S is red selenium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four heptasulfur molecules. there are seven inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.14 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.98 Å) and one longer (2.14 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.23 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms.

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Materials Data on SbSe2S(NF3)2 by Materials Project

SN2SbF6(Se)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 25278-09-5 molecules, sixteen selenium molecules, and eight SbF6 clusters. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on Hg3Se4O5 by Materials Project

(Hg3Se2)(Se2O5) crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four selenium molecules and one Hg3Se2O5 framework. In the Hg3Se2O5 framework, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.56–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.55–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se1+ atom.

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Materials Data on SbSe6IF6 by Materials Project

(Se)4SbSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one SbSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the SbSe2IF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.77 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.65 Å) and two longer (3.69 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

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Materials Data on Te by Materials Project

Te is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of one Te ribbon oriented in the (0, 0, 1) direction. Te is bonded in a distorted water-like geometry to two equivalent Te atoms. Both Te–Te bond lengths are 2.89 Å.

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Materials Data on WSe6ICl6 by Materials Project

WCl6(Se)4Se2I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four selenium molecules, one tungsten(vi) chloride molecule, and one Se2I cluster. In the Se2I cluster, Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.79 Å. I1- is bonded in a linear geometry to two equivalent Se+0.33+ atoms.

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