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At least 1,621 records · Page 90
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DOE OSTI2020

Materials Data on SbCl3F2 by Materials Project

SbCl3F2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (1.91 Å) and two longer (2.12 Å) Sb–F bond lengths. There are three 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. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. There are two 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 linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSXeNF10 by Materials Project

XeNSF4AsF6 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight XeNSF4 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeNSF4 cluster, Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.27 Å. The Xe–F bond length is 2.02 Å. N is bonded in a distorted bent 150 degrees geometry to one Xe and one S atom. The N–S bond length is 1.43 Å. S is bonded in a distorted tetrahedral geometry to one N and three F atoms. All S–F bond lengths are 1.54 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S 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 S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PC2N3Cl4 by Materials Project

C2PN3Cl4 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four C2PN3Cl4 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.74 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent Cl1- atoms. Both P–N bond lengths are 1.62 Å. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaSe3N2Cl5 by Materials Project

GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.28 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(O2F)2 by Materials Project

CoF2O4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CoF2O4 clusters. Co is bonded in an octahedral geometry to four O and two F atoms. There are a spread of Co–O bond distances ranging from 1.75–1.79 Å. Both Co–F bond lengths are 1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Co atom. In the second F site, F is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2Br3N by Materials Project

NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCNCl6 by Materials Project

CSbNCl6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CSbNCl6 clusters. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.59 Å. Sb5+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Sb–N bond length is 2.32 Å. There are one shorter (2.37 Å) and four longer (2.38 Å) Sb–Cl bond lengths. N3- is bonded in a distorted linear geometry to one C4+ and one Sb5+ atom. There are four 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH12C3N by Materials Project

C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO4 by Materials Project

WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Trafficking of a nitrogenase FeMo-cofactor assembly intermediate

The maturation of the unique FeMo-cofactor of molybdenum nitrogenase is a multistep process requiring the sequential action of a series of maturase complexes. As a final step, the NifEN complex forms FeMo-cofactor from the precursor NifB-co, also called L-cluster, through replacement of an apical iron ion by molybdenum and the attachment of an organic homocitrate ligand. NifB-co is delivered by a small cofactor chaperone, NifX, and initially bound near the surface of the maturase NifEN. Here, we report high-resolution cryo-electron microscopy structures of NifEN in complex with NifX, showing NifB-co binding to NifEN in full detail, capturing both interacting partners in the act of cluster transfer. In a dynamic transfer complex, the large metal cluster is coordinated by single residues from both NifEN and NifX. In silico studies concur with these structures but suggest a third, internal conversion site where cluster maturation likely takes place.

metalloproteins↗
DOE OSTI2020

Materials Data on Hf3(Bi5Cl9)2 by Materials Project

Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhC2ClO2 by Materials Project

RhC2O2Cl is Theoretical Carbon Structure structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight RhC2O2Cl clusters. Rh3+ is bonded in a rectangular see-saw-like geometry to two C1+ and two equivalent Cl1- atoms. Both Rh–C bond lengths are 1.85 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Rh–Cl bond lengths. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcC5IO5 by Materials Project

TcC5O5I is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four TcC5O5I clusters. Tc1- is bonded in a distorted square pyramidal geometry to five C+2.40+ and one I1- atom. There is one shorter (1.94 Å) and four longer (2.01 Å) Tc–C bond length. The Tc–I bond length is 2.86 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. I1- is bonded in a single-bond geometry to one Tc1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5F6 by Materials Project

B5F6 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four B5F6 clusters. there are three inequivalent B sites. In the first B site, B is bonded in a 5-coordinate geometry to five B atoms. There are a spread of B–B bond distances ranging from 1.60–1.79 Å. In the second B site, B is bonded in a bent 120 degrees geometry to two equivalent B and two equivalent F atoms. Both B–F bond lengths are 1.35 Å. In the third B site, B is bonded in a bent 120 degrees geometry to one B and two F atoms. There is one shorter (1.33 Å) and one longer (1.34 Å) B–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4S5 by Materials Project

As4S5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two As4S5 clusters. there are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. In the second As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.28 Å. In the third As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent As+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSe by Materials Project

TeSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TeSe cluster. there are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.67 Å. In the second Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.65 Å. In the third Te site, Te is bonded in a water-like geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Te–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom. The Se–Se bond length is 2.45 Å. In the second Se site, Se is bonded in a water-like geometry to two Te atoms. In the third Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuS5N5Cl4 by Materials Project

AuCl4(NS)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AuCl4 clusters and two NS clusters. In each AuCl4 cluster, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each NS cluster, there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.80+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4S9Br8 by Materials Project

Ta4S9Br8 crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of two Ta4S9Br8 clusters. Ta5+ is bonded to five S2- and two Br+0.25- atoms to form a mixture of face and corner-sharing TaS5Br2 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.48–2.54 Å. Both Ta–Br bond lengths are 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one S2- atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ta5+ atoms. There are two inequivalent Br+0.25- sites. In the first Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom. In the second Br+0.25- site, Br+0.25- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗