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At least 271 records · Page 15
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DOE OSTI2020

Materials Data on Bi4Pb(ClO3)2 by Materials Project

PbOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 0, 1) direction and two PbOBi2O3 sheets oriented in the (0, 0, 1) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.16 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each PbOBi2O3 sheet, Pb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.63 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.

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Materials Data on BaCa2Cu3O5 by Materials Project

Ba2Ca4(CuO2)5Cu crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one cuprum molecule and one Ba2Ca4(CuO2)5 sheet oriented in the (0, 0, 1) direction. In the Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.62 Å) Ca–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+1.33+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with eight OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–67°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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Materials Data on Mn2Al2Cu by Materials Project

Mn2CuAl2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Mn2CuAl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Mn–Mn bond lengths are 2.32 Å. All Mn–Al bond lengths are 2.53 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Cu atoms. All Mn–Cu bond lengths are 2.61 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing AlCu4 cuboctahedra. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Mn atoms.

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Materials Data on KPtNCl3 by Materials Project

KPtNCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNCl3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) K–Cl bond lengths. Pt5+ is bonded in a square co-planar geometry to one N3- and three Cl1- atoms. The Pt–N bond length is 1.75 Å. There are two shorter (2.32 Å) and one longer (2.48 Å) Pt–Cl bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing ClK4Pt square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt5+ atom.

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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 SnPPt5 by Materials Project

PtPt4PSn crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one 7440-31-5 molecule; one platinum molecule; and one Pt4P sheet oriented in the (0, 0, 1) direction. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.46 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.

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Materials Data on Nb4N3 by Materials Project

Nb4N3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Nb4N3 sheet oriented in the (0, 0, 1) direction. Nb+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.15 Å) and two longer (2.44 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Nb+2.25+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Nb+2.25+ atoms.

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Materials Data on UTeSe by Materials Project

USeTe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two USeTe sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a body-centered cubic geometry to four equivalent Te2- and four equivalent Se2- atoms. There are two shorter (3.18 Å) and two longer (3.20 Å) U–Te bond lengths. All U–Se bond lengths are 2.95 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.

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Materials Data on La2Mg by Materials Project

La2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two La2Mg sheets oriented in the (1, 0, 0) direction. Mg is bonded in a distorted body-centered cubic geometry to eight La atoms. There are a spread of Mg–La bond distances ranging from 3.41–3.48 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

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Materials Data on Sr2YCu2BiPbO8 by Materials Project

BiPbSr2YCu2O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiPbSr2YCu2O8 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.49 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.31 Å) Cu–O bond lengths. Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.38 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Pb2+ atom to form distorted corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms.

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Materials Data on MgIn2 by Materials Project

MgIn2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two MgIn2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Mg–In bond lengths are 3.19 Å. In is bonded to four equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing InMg4 cuboctahedra.

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Materials Data on Nd2Mg by Materials Project

MgNd2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgNd2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Nd atoms. There are a spread of Mg–Nd bond distances ranging from 3.36–3.43 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

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Materials Data on Sm2Mg by Materials Project

MgSm2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgSm2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a body-centered cubic geometry to eight Sm atoms. There are a spread of Mg–Sm bond distances ranging from 3.35–3.38 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

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Materials Data on NiS2 by Materials Project

NiS2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NiS2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ni–S bond lengths are 2.46 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Ni4+ and one S2- atom. The S–S bond length is 2.13 Å.

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Materials Data on Mg2Ag by Materials Project

Mg2Ag crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Ag sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–2.92 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

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Materials Data on CaO10 by Materials Project

CaO10 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two molecular oxygen molecules and two CaO8 sheets oriented in the (0, 0, 1) direction. In each CaO8 sheet, Ca is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ca–O bond lengths are 2.47 Å. O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.28 Å.

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Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.40 Å) and two longer (3.46 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.45 Å) and two longer (3.51 Å) Ca–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Ca atoms.

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Materials Data on Pr2Mg by Materials Project

MgPr2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgPr2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. There are four shorter (3.37 Å) and four longer (3.38 Å) Mg–Pr bond lengths. Pr is bonded in a 8-coordinate geometry to four equivalent Mg atoms.

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