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At least 91 records · Page 5
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DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra.

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DOE OSTI2020

Materials Data on InCuTe2 by Materials Project

CuInTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.

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DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.

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DOE OSTI2020

Materials Data on InCuSe2 by Materials Project

CuInSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

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DOE OSTI2020

Materials Data on MgSiP2 by Materials Project

MgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four magnesium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded to four equivalent P1+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.26 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

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DOE OSTI2020

Materials Data on CdSiAs2 by Materials Project

CdSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Cd–As bond lengths are 2.68 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Si4+ atoms to form corner-sharing AsCd2Si2 tetrahedra.

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DOE OSTI2020

Materials Data on CuAsSe2 by Materials Project

CuAsSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AsSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All As–Se bond lengths are 2.64 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent As3+ atoms to form corner-sharing SeCu2As2 tetrahedra.

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DOE OSTI2020

Materials Data on MgGeP2 by Materials Project

MgGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mg–P bond lengths are 2.55 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MgP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing PMg2Ge2 tetrahedra.

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DOE OSTI2020

Materials Data on FeCuS2 by Materials Project

CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.

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DOE OSTI2020

Materials Data on LiPN2 by Materials Project

LiPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Li–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. All P–N bond lengths are 1.65 Å. N3- is bonded to two equivalent Li1+ and two equivalent P5+ atoms to form distorted corner-sharing NLi2P2 trigonal pyramids.

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DOE OSTI2020

Materials Data on ZnSiAs2 by Materials Project

ZnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.48 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Si4+ atoms to form corner-sharing AsZn2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeP2 by Materials Project

CdGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Cd–P bond lengths are 2.59 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent CdP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form corner-sharing PCd2Ge2 tetrahedra.

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DOE OSTI2020

Materials Data on CdSnAs2 by Materials Project

CdSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with four equivalent CdAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Cd–As bond lengths are 2.69 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent CdAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing AsCd2Sn2 tetrahedra.

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DOE OSTI2020

Materials Data on GaCuTe2 by Materials Project

CuGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.59 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.48 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing AsZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnP2 by Materials Project

ZnSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Zn–P bond lengths are 2.40 Å. Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing PZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeP2 by Materials Project

ZnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Zn–P bond lengths are 2.38 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent ZnP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.

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DOE OSTI2020

Materials Data on LiAlTe2 by Materials Project

LiAlTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight equivalent AlTe4 tetrahedra. All Li–Te bond lengths are 2.79 Å. Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent AlTe4 tetrahedra and corners with eight equivalent LiTe4 tetrahedra. All Al–Te bond lengths are 2.65 Å. Te2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing TeLi2Al2 tetrahedra.

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