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At least 1,081 records · Page 60
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DOE OSTI2020

Materials Data on Os2Xe(O3F5)2 by Materials Project

XeF5Os2O6F5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Os2O6F5 clusters and four XeF5 clusters. In each Os2O6F5 cluster, Os is bonded to three O and three F atoms to form distorted corner-sharing OsO3F3 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are a spread of Os–F bond distances ranging from 2.00–2.17 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the third O site, O is bonded in a single-bond geometry to one Os atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Os atoms. In the second F site, F is bonded in a single-bond geometry to one Os atom. In the third F site, F is bonded in a single-bond geometry to one Os atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.98 Å) and two longer (1.99 Å) Xe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeBr6 by Materials Project

TeBr6 is Copper structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two TeBr6 clusters. Te6+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BrF5 by Materials Project

BrF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four BrF5 clusters. Br5+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Br–F bond distances ranging from 1.75–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeF4 by Materials Project

SeF4 is Cubane-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeF4 clusters. Se4+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.74 Å) and two longer (1.87 Å) Se–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2S3(NF6)2 by Materials Project

N2S3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2S3 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 N2S3 cluster, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. The S–N bond length is 1.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClF5 by Materials Project

ClF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClF5 clusters. Cl is bonded in a square pyramidal geometry to five F atoms. There are a spread of Cl–F bond distances ranging from 1.63–1.75 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6Cl2O3 by Materials Project

Zn(H2O)6ZnCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnCl4 clusters and two zinc hexahydrate molecules. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.34 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2I3O2 by Materials Project

CuI3(PbO)2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen CuI3 clusters and sixteen PbO clusters. In each CuI3 cluster, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Cu–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cu1+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Cu1+ atoms. In each PbO cluster, there are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pb3+ atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗