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DOE OSTI2020

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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Materials Data on MgGeAs2 by Materials Project

MgGeAs2 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 GeAs4 tetrahedra. All Mg–As bond lengths are 2.64 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 MgAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing AsMg2Ge2 tetrahedra.

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Materials Data on CrGaP2 by Materials Project

CrGaP2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Cr–P bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent GaP4 tetrahedra and corners with eight equivalent CrP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. P3- is bonded to two equivalent Cr3+ and two equivalent Ga3+ atoms to form corner-sharing PCr2Ga2 tetrahedra.

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Materials Data on Mn3CdTe4 by Materials Project

Mn3CdTe4 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form corner-sharing MnTe4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.79 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with three equivalent CdTe4 tetrahedra and corners with nine MnTe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.78 Å) Mn–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six MnTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.85 Å) Cd–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing TeMn3Cd tetrahedra. In the second Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the third Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra.

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Materials Data on Zn5Se4S by Materials Project

Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing ZnSe3S tetrahedra. All Zn–Se bond lengths are 2.49 Å. The Zn–S bond length is 2.37 Å. In the second Zn2+ site, Zn2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing ZnSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. All Zn–S bond lengths are 2.44 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.

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Materials Data on Zn3CoS4 by Materials Project

CoZn3S4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Co–S bond lengths are 2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Co2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Co2 tetrahedra.

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Materials Data on MnZnS2 by Materials Project

MnZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Mn–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra.

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Materials Data on MnZnTe2 by Materials Project

MnZnTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 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 MnTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Te2- is bonded to two equivalent Mn2+ and two equivalent Zn2+ atoms to form corner-sharing TeMn2Zn2 tetrahedra.

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Materials Data on InGaAs2 by Materials Project

InGaAs2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.68 Å) In–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.56 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing AsIn3Ga tetrahedra. In the second As3- site, As3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing AsInGa3 tetrahedra.

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Materials Data on Zn2SeS by Materials Project

Zn2SeS is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.47 Å. Both Zn–S bond lengths are 2.38 Å. Se2- is bonded to four equivalent Zn2+ atoms to form SeZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight equivalent SZn4 tetrahedra. S2- is bonded to four equivalent Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SZn4 tetrahedra and corners with eight equivalent SeZn4 tetrahedra.

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Materials Data on MnGeAs2 by Materials Project

MnGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Mn–As bond lengths are 2.52 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 MnAs4 tetrahedra. All Ge–As bond lengths are 2.49 Å. As3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing AsMn2Ge2 tetrahedra.

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Materials Data on MgZn4O5 by Materials Project

MgZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 2.01 Å. In the fourth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.

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Materials Data on MnZn4S5 by Materials Project

MnZn4S5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six ZnS4 tetrahedra. All Mn–S bond lengths are 2.39 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six MnS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.37 Å. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra.

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Materials Data on InGaSb2 by Materials Project

InGaSb2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. In3+ is bonded to four equivalent Sb3- atoms to form InSb4 tetrahedra that share corners with four equivalent InSb4 tetrahedra and corners with eight equivalent GaSb4 tetrahedra. All In–Sb bond lengths are 2.85 Å. Ga3+ is bonded to four equivalent Sb3- atoms to form GaSb4 tetrahedra that share corners with four equivalent GaSb4 tetrahedra and corners with eight equivalent InSb4 tetrahedra. All Ga–Sb bond lengths are 2.73 Å. Sb3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing SbIn2Ga2 tetrahedra.

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Materials Data on In2AsSe by Materials Project

In2AsSe is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. In+2.50+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form corner-sharing InAs2Se2 tetrahedra. Both In–As bond lengths are 2.74 Å. Both In–Se bond lengths are 2.82 Å. As3- is bonded to four equivalent In+2.50+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn4 tetrahedra. Se2- is bonded to four equivalent In+2.50+ atoms to form SeIn4 tetrahedra that share corners with four equivalent SeIn4 tetrahedra and corners with eight equivalent AsIn4 tetrahedra.

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