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DOE OSTI2020

Materials Data on Te by Materials Project

Te is alpha Selenium structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Te sites. In the first Te site, Te is bonded to six Te atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Te–Te bond distances ranging from 3.07–3.43 Å. In the second Te site, Te is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°.

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Materials Data on Se by Materials Project

Se is red selenium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 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. Both Se–Se bond lengths are 2.37 Å. In the third Se site, Se is bonded in a water-like geometry to two Se atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. In the fourth 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 fifth Se site, Se is bonded in a water-like geometry to two Se atoms. In the sixth Se site, Se is bonded in a water-like geometry to two Se atoms. In the seventh 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 eighth Se site, Se is bonded in a water-like geometry to two Se atoms.

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Materials Data on SeBr by Materials Project

SeBr crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four selenium bromide (se2br2) molecules. Se is bonded in a distorted water-like geometry to one Se and one Br atom. The Se–Se bond length is 2.27 Å. The Se–Br bond length is 2.42 Å. Br is bonded in a single-bond geometry to one Se atom.

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Materials Data on Nb2Se17Cl12 by Materials Project

(NbCl6)2(Se)17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-four selenium molecules and four NbCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.41 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

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Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Se1- atoms. Both N–Se bond lengths are 1.80 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 equivalent Se1- atoms. Both N–Se bond lengths are 1.81 Å. There are two 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.

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Materials Data on Zr(Se2Cl3)2 by Materials Project

Zr(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm 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 (2.46 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.99 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom.

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Materials Data on SiO2 by Materials Project

SiO2 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three silanediol molecules. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.72 Å. O2- is bonded in a distorted single-bond geometry to one Si4+ atom.

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Materials Data on Se5SO3F by Materials Project

(Se)5SO3F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of forty selenium molecules and eight SO3F clusters. In each SO3F cluster, S2- is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. F1- is bonded in a single-bond geometry to one S2- atom.

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Materials Data on MoSe2Cl4O by Materials Project

MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve selenium molecules, four MoOCl4 clusters, and two MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In each MoSeOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.95 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ and one Se1+ atom.

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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 eight 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. Both S–S bond lengths are 2.05 Å. In the second 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 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. 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 Al(SeCl)4 by Materials Project

AlCl4(Se)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of thirty-two selenium molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.17 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

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Materials Data on B(HO)3 by Materials Project

H3BO3 is alpha Selenium structured and crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of three H3BO3 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

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Materials Data on TaSe6 by Materials Project

TaSe4(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four selenium molecules and two TaSe4 clusters. In each TaSe4 cluster, Ta4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+0.67- atoms. All Ta–Se bond lengths are 2.47 Å. Se+0.67- is bonded in a single-bond geometry to one Ta4+ atom.

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Materials Data on Se2S2O7 by Materials Project

(Se)2S2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four disulfuric acid molecules and eight selenium molecules.

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Materials Data on TbSe3 by Materials Project

TbSe2Se crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two selenium molecules and one TbSe2 sheet oriented in the (0, 0, 1) direction. In the TbSe2 sheet, Tb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.33- atoms. All Tb–Se bond lengths are 2.72 Å. Se+1.33- is bonded in a linear geometry to two equivalent Tb4+ atoms.

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Materials Data on Cr(NO3)5 by Materials Project

Cr(NO3)5 is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is zero-dimensional and consists of three Cr(NO3)5 clusters. Cr5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.24 Å) and one longer (1.31 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cr5+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

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Materials Data on K2SeS3O7 by Materials Project

K2S2O7SeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules, four selenium molecules, and one K2S2O7 framework. In the K2S2O7 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are two inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.67+ atom.

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Materials Data on BaSe(SO2)4 by Materials Project

BaS2O8Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.

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