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At least 1,153 records · Page 64
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DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All K–F bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.92 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe by Materials Project

HgTe crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted square co-planar geometry to four equivalent Te2- atoms. All Hg–Te bond lengths are 3.14 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Hg2+ and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPt3 by Materials Project

Pt3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67+ is bonded in a square co-planar geometry to four equivalent As2- atoms. All Pt–As bond lengths are 2.84 Å. As2- is bonded to twelve equivalent Pt+0.67+ atoms to form a mixture of face and corner-sharing AsPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThAl2Ni3 by Materials Project

ThNi3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to ten Ni and eight equivalent Al atoms. There are a spread of Th–Ni bond distances ranging from 2.85–3.32 Å. All Th–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Ni, and four equivalent Al atoms to form distorted NiTh4Al4Ni4 cuboctahedra that share corners with eight equivalent NiTh4Al4Ni4 cuboctahedra, corners with eight equivalent AlTh4Ni6 cuboctahedra, edges with two equivalent NiTh4Al4Ni4 cuboctahedra, edges with twelve equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with four equivalent AlTh4Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Al bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Ni, and four equivalent Al atoms. All Ni–Al bond lengths are 2.53 Å. Al is bonded to four equivalent Th and six Ni atoms to form distorted AlTh4Ni6 cuboctahedra that share corners with four equivalent NiTh4Al4Ni4 cuboctahedra, corners with ten equivalent AlTh4Ni6 cuboctahedra, edges with six equivalent NiTh4Al4Ni4 cuboctahedra, edges with six equivalent AlTh4Ni6 cuboctahedra, faces with two equivalent NiTh4Al4Ni4 cuboctahedra, and faces with six equivalent AlTh4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3YHf4O14 by Materials Project

La3YHf4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) La–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.19 Å) and two longer (2.47 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with sixteen OHf4 tetrahedra and edges with six OLaYHf2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLaYHf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VBiO2 by Materials Project

BiVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All V–O bond lengths are 2.19 Å. Bi1+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent V3+ and three equivalent Bi1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPt3 by Materials Project

Pt3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All Co–Pt bond lengths are 2.63 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form a mixture of distorted edge and corner-sharing PtCo3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eighteen PtCo3Pt3 cuboctahedra, edges with eighteen PtCo3Pt3 cuboctahedra, and faces with six equivalent PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form distorted PtCo3Pt3 cuboctahedra that share corners with fourteen PtCo3Pt3 cuboctahedra, edges with twenty PtCo3Pt3 cuboctahedra, and faces with two equivalent PtPt16 cuboctahedra. All Pt–Co bond lengths are 2.63 Å. All Pt–Pt bond lengths are 2.89 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, corner, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–5.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaCu4 by Materials Project

CeCu4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fourteen Cu and four equivalent Ga atoms. There are a spread of Ce–Cu bond distances ranging from 2.95–3.30 Å. All Ce–Ga bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, four equivalent Cu, and two equivalent Ga atoms. All Cu–Cu bond lengths are 2.55 Å. Both Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe4Cu8 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with four equivalent GaCe4Cu8 cuboctahedra, edges with six equivalent CuCe4Ga2Cu6 cuboctahedra, faces with four equivalent GaCe4Cu8 cuboctahedra, and faces with six equivalent CuCe4Ga2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. Both Cu–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Ce and eight Cu atoms to form distorted GaCe4Cu8 cuboctahedra that share corners with eight equivalent CuCe4Ga2Cu6 cuboctahedra, corners with eight equivalent GaCe4Cu8 cuboctahedra, edges with two equivalent GaCe4Cu8 cuboctahedra, edges with eight equivalent CuCe4Ga2Cu6 cuboctahedra, faces with two equivalent GaCe4Cu8 cuboctahedra, and faces with eight equivalent CuCe4Ga2Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa2Cu3 by Materials Project

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalent CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAlCo4 by Materials Project

DyCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Dy–Co bond distances ranging from 2.85–3.21 Å. All Dy–Al bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.46 Å. Both Co–Al bond lengths are 2.52 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with four equivalent AlDy4Co8 cuboctahedra, edges with six equivalent CoDy4Al2Co6 cuboctahedra, faces with four equivalent AlDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.49 Å. Al is bonded to four equivalent Dy and eight Co atoms to form distorted AlDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Al2Co6 cuboctahedra, corners with eight equivalent AlDy4Co8 cuboctahedra, edges with two equivalent AlDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Al2Co6 cuboctahedra, faces with two equivalent AlDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Al2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbAlCo4 by Materials Project

TbCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Tb–Co bond distances ranging from 2.84–3.18 Å. All Tb–Al bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.48 Å. In the second Co site, Co is bonded to four equivalent Tb, six Co, and two equivalent Al atoms to form distorted CoTb4Al2Co6 cuboctahedra that share corners with four equivalent AlTb4Co8 cuboctahedra, corners with twelve equivalent CoTb4Al2Co6 cuboctahedra, edges with four equivalent AlTb4Co8 cuboctahedra, edges with six equivalent CoTb4Al2Co6 cuboctahedra, faces with four equivalent AlTb4Co8 cuboctahedra, and faces with six equivalent CoTb4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.47 Å. Al is bonded to four equivalent Tb and eight Co atoms to form distorted AlTb4Co8 cuboctahedra that share corners with eight equivalent CoTb4Al2Co6 cuboctahedra, corners with eight equivalent AlTb4Co8 cuboctahedra, edges with two equivalent AlTb4Co8 cuboctahedra, edges with eight equivalent CoTb4Al2Co6 cuboctahedra, faces with two equivalent AlTb4Co8 cuboctahedra, and faces with eight equivalent CoTb4Al2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2Sb2(PO4)6 by Materials Project

MnFe2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.32 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHgO2 by Materials Project

AgHgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) Ag–O bond lengths. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag2+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl2Cu3 by Materials Project

LaCu3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 3.03–3.41 Å. All La–Al bond lengths are 3.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent La, four equivalent Cu, and four equivalent Al atoms to form distorted CuLa4Al4Cu4 cuboctahedra that share corners with eight equivalent CuLa4Al4Cu4 cuboctahedra, corners with eight equivalent AlLa4Al2Cu6 cuboctahedra, edges with two equivalent CuLa4Al4Cu4 cuboctahedra, edges with eight equivalent AlLa4Al2Cu6 cuboctahedra, faces with two equivalent CuLa4Al4Cu4 cuboctahedra, and faces with eight equivalent AlLa4Al2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.63 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Cu, and four equivalent Al atoms. All Cu–Al bond lengths are 2.61 Å. Al is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted AlLa4Al2Cu6 cuboctahedra that share corners with four equivalent CuLa4Al4Cu4 cuboctahedra, corners with twelve equivalent AlLa4Al2Cu6 cuboctahedra, edges with four equivalent CuLa4Al4Cu4 cuboctahedra, edges with six equivalent AlLa4Al2Cu6 cuboctahedra, faces with four equivalent CuLa4Al4Cu4 cuboctahedra, and faces with six equivalent AlLa4Al2Cu6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoAu4 by Materials Project

CoAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms. All Co–Au bond lengths are 2.69 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Au bond lengths are 3.00 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and three longer (3.00 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.00 Å) Au–Au bond lengths. In the fourth Au+0.50- site, Au+0.50- is bonded to sixteen Au+0.50- atoms to form a mixture of corner, edge, and face-sharing AuAu16 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.91–5.81 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Co2+ and three equivalent Au+0.50- atoms. All Au–Co bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stabilized Synthesis of 2D Verbeekite: Monoclinic PdSe 2 Crystals with High Mobility and In-Plane Optical and Electrical Anisotropy

PdSe 2 has a layered structure with an unusual, puckered Cairo pentagonal tiling. Its atomic bond configuration features planar 4-fold-coordinated Pd atoms and intralayer Se–Se bonds that enable polymorphic phases with distinct electronic and quantum properties, especially when atomically thin. PdSe 2 is conventionally orthorhombic, and direct synthesis of its metastable polymorphic phases is still a challenge. Here, we report an ambient-pressure chemical vapor deposition approach to synthesize metastable monoclinic PdSe 2 . Monoclinic PdSe 2 is shown to be synthesized selectively under Se-deficient conditions that induce Se vacancies. These defects are shown by first-principles density functional theory calculations to reduce the free energy of the metastable monoclinic phase, thereby stabilizing it during synthesis. Further, the structure and composition of the monoclinic PdSe 2 crystals are identified and characterized by scanning transmission electron microscopy imaging, convergent beam electron diffraction, and electron energy loss spectroscopy. Polarized Raman spectroscopy of the monoclinic PdSe 2 flakes reveals their strong in-plane optical anisotropy. Electrical transport measurements show that the monoclinic PdSe 2 exhibits n-type charge carrier conduction with electron mobilities up to ~298 cm 2 V –1 s –1 and a strong in-plane electron mobility anisotropy of ~1.9. The defect-mediated growth pathway identified in this work is promising for phase-selective direct synthesis of other 2D transition metal dichalcogenides.

2D material↗
DOE OSTI2020

Materials Data on Ge3N2 by Materials Project

Ge3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one Ge3N2 cluster. Ge2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Ge–N bond lengths are 1.87 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.61–3.72 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗