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DOE OSTI2020

Materials Data on OsOF5 by Materials Project

OsOF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbN9 by Materials Project

SbN9 is diamond structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six SbN9 clusters. Sb3+ is bonded in a 3-coordinate geometry to three equivalent N+0.33- atoms. All Sb–N bond lengths are 2.17 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.15 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.23 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one N+0.33- atom.

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Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a water-like geometry to two I atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ICl by Materials Project

ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl clusters. there are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.42 Å) and one longer (2.78 Å) I–Cl bond lengths. In the second I site, I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.56 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two I atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcOF4 by Materials Project

TcOF4 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six TcOF4 clusters. Tc6+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Tc–O bond length is 1.65 Å. There are a spread of Tc–F bond distances ranging from 1.86–1.92 Å. O2- is bonded in a single-bond geometry to one Tc6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Tc6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2PdI8 by Materials Project

PdGa2I8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2I8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Pd–I bond lengths are 2.65 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Ga–I bond distances ranging from 2.52–2.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl2F3 by Materials Project

SbCl4Sb2Cl2F9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb2Cl2F9 clusters and four SbCl4 clusters. In each Sb2Cl2F9 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.10 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom.

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Materials Data on IOF3 by Materials Project

OIF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four OIF3 clusters. O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. I5+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. There are a spread of I–F bond distances ranging from 1.89–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one I5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZrP2NCl11 by Materials Project

ZrCl5P2NCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and four ZrCl5 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each ZrCl5 cluster, Zr4+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BrN3 by Materials Project

BrN3 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of sixteen BrN3 clusters. there are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to two N+1.67- atoms. There is one shorter (1.15 Å) and one longer (1.24 Å) N–N bond length. In the second N+1.67- site, N+1.67- is bonded in a single-bond geometry to one N+1.67- atom. In the third N+1.67- site, N+1.67- is bonded in a water-like geometry to one N+1.67- and one Br5+ atom. The N–Br bond length is 1.92 Å. Br5+ is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Pd by Materials Project

Rb4PdRb8Pd3 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Rb4Pd clusters and two Rb8Pd3 sheets oriented in the (0, 0, 1) direction. In each Rb4Pd cluster, Rb is bonded in a single-bond geometry to one Pd atom. The Rb–Pd bond length is 3.16 Å. Pd is bonded in a square co-planar geometry to four equivalent Rb atoms. In each Rb8Pd3 sheet, Rb is bonded in a water-like geometry to two Pd atoms. There are one shorter (3.56 Å) and one longer (3.72 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Rb atoms.

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Materials Data on CoC4(NCl2)2 by Materials Project

CoCl4(C2N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2N clusters and four CoCl4 clusters. In each C2N cluster, there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on N3Cl by Materials Project

ClN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClN3 clusters. there are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a water-like geometry to one N+0.33+ and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.75 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted linear geometry to two N+0.33+ atoms. The N–N bond length is 1.15 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one N+0.33+ atom. Cl1- is bonded in a single-bond geometry to one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReClO3 by Materials Project

ReO3Cl is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReO3Cl clusters. Re7+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is one shorter (1.72 Å) and two longer (1.73 Å) Re–O bond length. The Re–Cl bond length is 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.

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 AlH18Ru(NF)6 by Materials Project

Ru(NH3)6AlF6 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four AlF6 clusters and four Ru(NH3)6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to one Al3+ atom. In each Ru(NH3)6 cluster, Ru3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ru–N bond lengths are 2.12 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ga2PdBr8 by Materials Project

PdGa2Br8 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two PdGa2Br8 clusters. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.47 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.29–2.46 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Pd2+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on As2Se2S(NF6)2 by Materials Project

N2Se2S(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2Se2S clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N2Se2S cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.74 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.74 Å. The N–S bond length is 1.59 Å. Se2- is bonded in a 1-coordinate geometry to one N4+ atom. S2- is bonded in a distorted water-like geometry to two N4+ atoms.

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