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At least 127 records · Page 7
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DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with eight equivalent AgF4 tetrahedra. All Li–F bond lengths are 1.89 Å. Ag1+ is bonded to four equivalent F1- atoms to form distorted AgF4 tetrahedra that share corners with four equivalent AgF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. All Ag–F bond lengths are 2.39 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms.

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Materials Data on BeSiN2 by Materials Project

BeSiN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.79 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent BeN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing NBe2Si2 tetrahedra.

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Materials Data on AlCuSe2 by Materials Project

CuAlSe2 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 AlSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SeAl2Cu2 tetrahedra.

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Materials Data on AlCuTe2 by Materials Project

CuAlTe2 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 AlTe4 tetrahedra. All Cu–Te bond lengths are 2.60 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 CuTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing TeAl2Cu2 tetrahedra.

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Materials Data on ZnCdTe2 by Materials Project

CdZnTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Cd–Te bond lengths are 2.86 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Zn–Te bond lengths are 2.69 Å. Te2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing TeZn2Cd2 tetrahedra.

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Materials Data on CuBSe2 by Materials Project

CuBSe2 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 BSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. B3+ is bonded to four equivalent Se2- atoms to form BSe4 tetrahedra that share corners with four equivalent BSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All B–Se bond lengths are 2.10 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent B3+ atoms to form corner-sharing SeCu2B2 tetrahedra.

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Materials Data on BC2N by Materials Project

BC2N is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to four equivalent C atoms to form BC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight equivalent NC4 tetrahedra. All B–C bond lengths are 1.58 Å. C is bonded to two equivalent B3+ and two equivalent N3- atoms to form corner-sharing CB2N2 tetrahedra. Both C–N bond lengths are 1.57 Å. N3- is bonded to four equivalent C atoms to form NC4 tetrahedra that share corners with four equivalent NC4 tetrahedra and corners with eight equivalent BC4 tetrahedra.

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Materials Data on B2AsP by Materials Project

B2AsP is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. B3+ is bonded to two equivalent As3- and two equivalent P3- atoms to form corner-sharing BAs2P2 tetrahedra. Both B–As bond lengths are 2.06 Å. Both B–P bond lengths are 1.99 Å. As3- is bonded to four equivalent B3+ atoms to form AsB4 tetrahedra that share corners with four equivalent AsB4 tetrahedra and corners with eight equivalent PB4 tetrahedra. P3- is bonded to four equivalent B3+ atoms to form PB4 tetrahedra that share corners with four equivalent PB4 tetrahedra and corners with eight equivalent AsB4 tetrahedra.

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Materials Data on AlGaN2 by Materials Project

GaAlN2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form GaN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent AlN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. Al3+ is bonded to four equivalent N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight equivalent GaN4 tetrahedra. All Al–N bond lengths are 1.91 Å. N3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra.

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Materials Data on MgSnAs2 by Materials Project

MgSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Mg–As bond lengths are 2.65 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 MgAs4 tetrahedra. All Sn–As bond lengths are 2.65 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing AsMg2Sn2 tetrahedra.

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Materials Data on MgSnP2 by Materials Project

MgSnP2 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 SnP4 tetrahedra. All Mg–P bond lengths are 2.56 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 MgP4 tetrahedra. All Sn–P bond lengths are 2.54 Å. P3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing PMg2Sn2 tetrahedra.

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Materials Data on BeSnAs2 by Materials Project

BeSnAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with four equivalent BeAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Be–As bond lengths are 2.29 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 BeAs4 tetrahedra. All Sn–As bond lengths are 2.65 Å. As3- is bonded to two equivalent Be2+ and two equivalent Sn4+ atoms to form distorted corner-sharing AsBe2Sn2 tetrahedra.

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Materials Data on BeSiP2 by Materials Project

BeSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four beryllium 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 water-like geometry to two equivalent Si4- atoms.

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Materials Data on BeSnP2 by Materials Project

BeSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with four equivalent BeP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Be–P bond lengths are 2.20 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 BeP4 tetrahedra. All Sn–P bond lengths are 2.54 Å. P3- is bonded to two equivalent Be2+ and two equivalent Sn4+ atoms to form distorted corner-sharing PBe2Sn2 tetrahedra.

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Materials Data on BeSiAs2 by Materials Project

SiAsBeAs is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with four equivalent BeAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Be–As bond lengths are 2.27 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 BeAs4 tetrahedra. All Si–As bond lengths are 2.39 Å. As3- is bonded to two equivalent Be2+ and two equivalent Si4+ atoms to form corner-sharing AsBe2Si2 tetrahedra.

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Materials Data on BeGeAs2 by Materials Project

BeGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent As3- atoms to form BeAs4 tetrahedra that share corners with four equivalent BeAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Be–As bond lengths are 2.27 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 BeAs4 tetrahedra. All Ge–As bond lengths are 2.47 Å. As3- is bonded to two equivalent Be2+ and two equivalent Ge4+ atoms to form corner-sharing AsBe2Ge2 tetrahedra.

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Materials Data on BeGeP2 by Materials Project

BeGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with four equivalent BeP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Be–P bond lengths are 2.18 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 BeP4 tetrahedra. All Ge–P bond lengths are 2.35 Å. P3- is bonded to two equivalent Be2+ and two equivalent Ge4+ atoms to form corner-sharing PBe2Ge2 tetrahedra.

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Materials Data on MgSiAs2 by Materials Project

MgSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Mg–As bond lengths are 2.64 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 MgAs4 tetrahedra. All Si–As bond lengths are 2.38 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing AsMg2Si2 tetrahedra.

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