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At least 217 records · Page 12
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DOE OSTI2020

Materials Data on Li2SbPd by Materials Project

Li2PdSb is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Sb atoms to form distorted LiSb6Pd4 tetrahedra that share corners with six equivalent LiSb6Pd4 tetrahedra, edges with twelve equivalent LiSb4Pd6 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 2.77 Å. All Li–Sb bond lengths are 3.19 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Sb atoms to form distorted LiSb4Pd6 tetrahedra that share corners with six equivalent LiSb4Pd6 tetrahedra, edges with twelve equivalent LiSb6Pd4 tetrahedra, and faces with sixteen LiSb6Pd4 tetrahedra. All Li–Pd bond lengths are 3.19 Å. All Li–Sb bond lengths are 2.77 Å. Pd is bonded in a 4-coordinate geometry to ten Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.77 Å. Sb is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.

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Materials Data on Sb2Te3 by Materials Project

Sb2Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sb2Te3 sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb3+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.

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Materials Data on Ti2Te2P by Materials Project

Ti2PTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ti2PTe2 sheets oriented in the (0, 0, 1) direction. Ti+3.50+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of corner and edge-sharing TiTe3P3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–P bond lengths are 2.49 Å. All Ti–Te bond lengths are 2.78 Å. P3- is bonded to six equivalent Ti+3.50+ atoms to form edge-sharing PTi6 octahedra. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.

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Materials Data on Mn2CoSi by Materials Project

Mn2CoSi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Co, and six equivalent Si atoms. All Mn–Mn bond lengths are 2.44 Å. All Mn–Co bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.81 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Co, and four equivalent Si atoms. All Mn–Co bond lengths are 2.81 Å. All Mn–Si bond lengths are 2.44 Å. Co is bonded in a 8-coordinate geometry to ten Mn and four equivalent Si atoms. All Co–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to ten Mn and four equivalent Co atoms.

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Materials Data on Ge2Te5As2 by Materials Project

As2Ge2Te5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Ge2Te5 sheet oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.97 Å) and three longer (3.00 Å) Ge–Te bond lengths. As1+ is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) As–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form TeGe3As3 octahedra that share corners with three equivalent TeGe6 octahedra and edges with nine TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the third Te2- site, Te2- is bonded to six equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 1°.

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Materials Data on Zr2Te2P by Materials Project

Zr2PTe2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr2PTe2 sheets oriented in the (0, 0, 1) direction. Zr+3.50+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of edge and corner-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–P bond lengths are 2.65 Å. All Zr–Te bond lengths are 2.92 Å. P3- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing PZr6 octahedra. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.

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Materials Data on Bi4Te7Pb by Materials Project

PbBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one PbBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the PbBi2Te4 sheet, Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.26 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.

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Materials Data on BiTe by Materials Project

BiTe is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two BiTe sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.28 Å) Bi–Te bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.09 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.70 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°.

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Materials Data on AlCl3 by Materials Project

AlCl3 is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with twelve equivalent ClCl12 cuboctahedra, edges with six equivalent AlCl6 octahedra, and faces with two equivalent ClCl12 cuboctahedra. All Al–Cl bond lengths are 2.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to twelve Cl1- atoms to form distorted ClCl12 cuboctahedra that share corners with six equivalent ClCl12 cuboctahedra, corners with twelve equivalent AlCl6 octahedra, edges with six equivalent ClCl12 cuboctahedra, faces with six equivalent ClCl12 cuboctahedra, and faces with two equivalent AlCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (3.11 Å) and six longer (3.66 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Al3+ and three equivalent Cl1- atoms.

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Materials Data on SnAsF7 by Materials Project

Sn3As2F15AsF6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three AsF6 clusters and three Sn3As2F15 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom. In each Sn3As2F15 cluster, Sn2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Sn–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (1.79 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

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Materials Data on Bi2Te2S by Materials Project

Bi2Te2S is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te2S sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.06 Å. All Bi–S bond lengths are 3.03 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. S2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SBi6 octahedra.

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Materials Data on Sn(SbTe2)2 by Materials Project

SnSb2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnSb2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.17 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.03 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSn3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Bi4Te3 by Materials Project

Bi4Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.66 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Bi+1.50+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°.

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Materials Data on Gd2CCl2 by Materials Project

Gd2CCl2 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2CCl2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded to three equivalent C4- and three equivalent Cl1- atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.58 Å. All Gd–Cl bond lengths are 2.80 Å. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

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Materials Data on GeSb4Te7 by Materials Project

Ge1Sb4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge(SbTe2)2 sheet oriented in the (0, 0, 1) direction and one Sb2Te3 sheet oriented in the (0, 0, 1) direction. In the Ge(SbTe2)2 sheet, Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ge–Te bond lengths are 3.02 Å. Sb+2.50+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb+2.50+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms. In the Sb2Te3 sheet, Sb+2.50+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb+2.50+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms.

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Materials Data on GeBi4Te7 by Materials Project

GeBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one GeBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the GeBi2Te4 sheet, Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ge–Te bond lengths are 3.05 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

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Materials Data on Bi2Te2Se by Materials Project

Bi2Te2Se is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te2Se sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.07 Å. All Bi–Se bond lengths are 3.12 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Se2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SeBi6 octahedra.

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Materials Data on Li2InAg by Materials Project

Li2AgIn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ag and four equivalent In atoms to form distorted LiIn4Ag6 tetrahedra that share corners with eighteen LiAg4 tetrahedra and faces with sixteen LiIn4Ag6 tetrahedra. All Li–Ag bond lengths are 3.31 Å. All Li–In bond lengths are 2.86 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted LiAg4 tetrahedra that share corners with twenty-four LiAg4 tetrahedra and faces with four equivalent LiIn4Ag6 tetrahedra. All Li–Ag bond lengths are 2.86 Å. Ag is bonded in a 8-coordinate geometry to ten Li and four equivalent In atoms. All Ag–In bond lengths are 2.86 Å. In is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ag atoms.

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