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DOE OSTI2020

Materials Data on Zn5SeS4 by Materials Project

Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.44 Å. Both Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four 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 equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

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Materials Data on MnGeP2 by Materials Project

MnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mn–P bond lengths are 2.30 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 MnP4 tetrahedra. All Ge–P bond lengths are 2.40 Å. P3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing PMn2Ge2 tetrahedra.

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Materials Data on MgSnN2 by Materials Project

MgSnN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.12 Å) Mg–N bond lengths. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are two shorter (2.09 Å) and two longer (2.10 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing NMg2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form corner-sharing NMg2Sn2 tetrahedra.

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Materials Data on Fe2CuS3 by Materials Project

CuFe2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.28 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and corners with nine FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six equivalent CuS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe+2.50+ and three equivalent Cu1+ atoms to form corner-sharing SFeCu3 tetrahedra. In the second S2- site, S2- is bonded to four Fe+2.50+ atoms to form corner-sharing SFe4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Fe+2.50+ and one Cu1+ atom to form corner-sharing SFe3Cu tetrahedra.

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Materials Data on GaAgTe2 by Materials Project

AgGaTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Ag–Te bond lengths are 2.78 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 AgTe4 tetrahedra. All Ga–Te bond lengths are 2.71 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Ag2 tetrahedra.

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Materials Data on MgZnS2 by Materials Project

ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent MgS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Mg2+ and two equivalent Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra.

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Materials Data on In2GaAs3 by Materials Project

In2GaAs3 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–As bond lengths. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra and corners with eight equivalent InAs4 tetrahedra. All Ga–As bond lengths are 2.54 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the second As3- site, As3- is bonded to two equivalent In3+ and two equivalent Ga3+ atoms to form corner-sharing AsIn2Ga2 tetrahedra.

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Materials Data on CdHg4Se5 by Materials Project

Hg4CdSe5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.

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Materials Data on Ga2AsP by Materials Project

Ga2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing GaAsP3 tetrahedra. The Ga–As bond length is 2.48 Å. All Ga–P bond lengths are 2.42 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing GaAs3P tetrahedra. All Ga–As bond lengths are 2.45 Å. The Ga–P bond length is 2.38 Å. As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra. P3- is bonded to four Ga3+ atoms to form PGa4 tetrahedra that share corners with six equivalent AsGa4 tetrahedra and corners with six equivalent PGa4 tetrahedra.

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Materials Data on Mg4Se3S by Materials Project

Mg4Se3S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing MgSeS3 tetrahedra. The Mg–Se bond length is 2.61 Å. All Mg–S bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.58 Å. In the third Mg2+ site, Mg2+ is bonded to four Se2- atoms to form corner-sharing MgSe4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Mg–Se bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing MgSe3S tetrahedra. All Mg–Se bond lengths are 2.59 Å. The Mg–S bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Mg2+ atoms to form corner-sharing SeMg4 tetrahedra. In the third Se2- site, Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with three equivalent SMg4 tetrahedra and corners with nine SeMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six SeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.

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Materials Data on Zn2SeS by Materials Project

Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two 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 2.45 Å. The Zn–S bond length is 2.36 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 2.49 Å. All Zn–S bond lengths are 2.40 Å. Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.

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Materials Data on CdHgSe2 by Materials Project

HgCdSe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.

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Materials Data on MgZn3S4 by Materials Project

MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.46 Å. There are three 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 MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 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 two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.

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Materials Data on Hg2SeS by Materials Project

Hg2SeS is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing HgSe2S2 tetrahedra. Both Hg–Se bond lengths are 2.70 Å. Both Hg–S bond lengths are 2.62 Å. Se2- is bonded to four equivalent Hg2+ atoms to form SeHg4 tetrahedra that share corners with four equivalent SeHg4 tetrahedra and corners with eight equivalent SHg4 tetrahedra. S2- is bonded to four equivalent Hg2+ atoms to form SHg4 tetrahedra that share corners with four equivalent SHg4 tetrahedra and corners with eight equivalent SeHg4 tetrahedra.

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Materials Data on ScIn3P4 by Materials Project

ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent P3- atoms to form ScP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight equivalent InP4 tetrahedra. All Sc–P bond lengths are 2.57 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight InP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) In–P bond lengths. In the second In3+ site, In3+ is bonded to four equivalent P3- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four In3+ atoms to form corner-sharing PIn4 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Sc3+ and two equivalent In3+ atoms to form corner-sharing PSc2In2 tetrahedra.

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Materials Data on MnZn4Se5 by Materials Project

MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.53 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.48–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form corner-sharing SeMn2Zn2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.

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Materials Data on Mg3MnTe4 by Materials Project

Mg3MnTe4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight MgTe4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Mg–Te bond lengths. In the second Mg2+ site, Mg2+ is bonded to four equivalent Te2- atoms to form corner-sharing MgTe4 tetrahedra. All Mg–Te bond lengths are 2.80 Å. 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 MgTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.

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Materials Data on ZnGeP2 by Materials Project

ZnGeP2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 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 2.35 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 2.38 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.

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