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At least 1,009 records · Page 56
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DOE OSTI2020

Materials Data on La2Ni2I by Materials Project

La2Ni2I crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six Ni and three equivalent I atoms. All La–Ni bond lengths are 3.05 Å. All La–I bond lengths are 3.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. I is bonded in a 6-coordinate geometry to six equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPd by Materials Project

PdGa is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 12-coordinate geometry to six equivalent Ga atoms. All Pd–Ga bond lengths are 2.66 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Re by Materials Project

Ga3Re crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re is bonded in a 9-coordinate geometry to one Re and eight Ga atoms. The Re–Re bond length is 2.67 Å. There are a spread of Re–Ga bond distances ranging from 2.52–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Re atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.95–3.01 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMnO4F by Materials Project

LaSrMnO4F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.71 Å. La3+ is bonded to eight O2- and four equivalent F1- atoms to form LaO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, edges with four equivalent LaO8F4 cuboctahedra, faces with four equivalent LaO8F4 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are four shorter (2.72 Å) and four longer (2.81 Å) La–O bond lengths. All La–F bond lengths are 2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Mn4+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Sn bond lengths. Sn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P by Materials Project

Sn3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn is bonded in a 12-coordinate geometry to eight equivalent Sn and four equivalent P atoms. All Sn–Sn bond lengths are 3.28 Å. All Sn–P bond lengths are 3.28 Å. P is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six Pb atoms. There are three shorter (3.22 Å) and three longer (3.26 Å) Mg–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.60 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.52 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZnPd by Materials Project

YPdZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.91–3.00 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.68–2.76 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH4NF2 by Materials Project

CsNH4F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.10–3.24 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.04 Å) and three longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.58 Å. 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNi by Materials Project

NiMn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to eight equivalent Ni atoms. There are four shorter (2.44 Å) and four longer (2.67 Å) Mn–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to eight equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.90–3.03 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Mg atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg by Materials Project

LiMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to two equivalent Li and six equivalent Mg atoms. Both Li–Li bond lengths are 2.84 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Li–Mg bond lengths. Mg is bonded in a 8-coordinate geometry to six equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPt by Materials Project

HoPt is alpha-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.86–3.02 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of molecular cluster models to probe pyrite surface reactivity

Abstract The recent discovery that anaerobic methanogens can reductively dissolve pyrite and utilize dissolution products as a source of iron and sulfur to meet their biosynthetic demands for these elements prompted the development of atomic‐scale nanoparticle models, as maquettes of reactive surface sites, for describing the fundamental redox steps that take place at the mineral surface during reduction. The given report describes our computational approach for modeling n (FeS 2 ) nanoparticles originated from mineral bulk structure. These maquettes contain a comprehensive set of coordinatively unsaturated Fe (II) sites that are connected via a range of persulfide (S 2 2− ) ligation. In addition to the specific maquettes with n = 8, 18, and 32 FeS 2 units, we established guidelines for obtaining low‐energy structures by considering the pattern of ionic, covalent, and magnetic interactions among the metal and ligand sites. The developed models serve as computational nano‐reactors that can be used to describe the reductive dissolution mechanism of pyrite to better understand the reactive sites on the mineral, where microbial extracellular electron‐transfer reactions can occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Pu2Si4Tc3 by Materials Project

Pu2Tc3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu+4.50+ is bonded in a 1-coordinate geometry to four Tc3- atoms. There are a spread of Pu–Tc bond distances ranging from 2.84–3.20 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 12-coordinate geometry to four equivalent Pu+4.50+ and six Si atoms. There are a spread of Tc–Si bond distances ranging from 2.50–2.52 Å. In the second Tc3- site, Tc3- is bonded in a 7-coordinate geometry to two equivalent Pu+4.50+ and five Si atoms. There are a spread of Tc–Si bond distances ranging from 2.42–2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Tc3- atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four Tc3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Si11Pt23 by Materials Project

U3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U+3.33+ is bonded in a 8-coordinate geometry to four equivalent U+3.33+ and four equivalent Pt2- atoms. All U–U bond lengths are 2.82 Å. All U–Pt bond lengths are 3.08 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to one U+3.33+, two equivalent Pt2-, and three Si+3.27+ atoms. Both Pt–Pt bond lengths are 3.19 Å. There are a spread of Pt–Si bond distances ranging from 2.43–2.48 Å. In the second Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.51 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. In the fourth Pt2- site, Pt2- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.49 Å) Pt–Si bond lengths. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a distorted tetrahedral geometry to four Pt2- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗