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DOE OSTI2020

Materials Data on MnCd3Te4 by Materials Project

MnCd3Te4 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra and corners with ten CdTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight CdTe4 tetrahedra. There are a spread of Cd–Te bond distances ranging from 2.86–2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra and corners with ten CdTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.87 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two equivalent Cd2+ atoms to form corner-sharing TeMn2Cd2 tetrahedra.

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Materials Data on ZnFeS2 by Materials Project

FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

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Materials Data on Mg4Te3Se by Materials Project

Mg4Te3Se 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 two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing MgTe2Se2 tetrahedra. Both Mg–Te bond lengths are 2.81 Å. Both Mg–Se bond lengths are 2.66 Å. In the second Mg2+ site, Mg2+ is bonded to four Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight TeMg4 tetrahedra. In the second Te2- site, Te2- is bonded to four equivalent Mg2+ atoms to form corner-sharing TeMg4 tetrahedra. Se2- is bonded to four equivalent Mg2+ atoms to form SeMg4 tetrahedra that share corners with four equivalent SeMg4 tetrahedra and corners with eight equivalent TeMg4 tetrahedra.

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Materials Data on Zn2SbN3 by Materials Project

Zn2SbN3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one Sb5+ atom to form corner-sharing NZn3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sb5+ atoms to form corner-sharing NZn2Sb2 tetrahedra.

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Materials Data on AlGa3N4 by Materials Project

Ga3AlN4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with ten GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.99 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight GaN4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with ten GaN4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra. In the second N3- site, N3- is bonded to two Ga3+ and two equivalent Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra. In the third N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the fourth N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra.

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Materials Data on NaGaTe2 by Materials Project

NaGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Te2- atoms to form distorted NaTe4 tetrahedra that share corners with four equivalent NaTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Na–Te bond lengths are 3.12 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 NaTe4 tetrahedra. All Ga–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing TeNa2Ga2 tetrahedra.

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Materials Data on AlInSb2 by Materials Project

InAlSb2 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 AlSb4 tetrahedra. All In–Sb bond lengths are 2.85 Å. Al3+ is bonded to four equivalent Sb3- atoms to form AlSb4 tetrahedra that share corners with four equivalent AlSb4 tetrahedra and corners with eight equivalent InSb4 tetrahedra. All Al–Sb bond lengths are 2.72 Å. Sb3- is bonded to two equivalent In3+ and two equivalent Al3+ atoms to form corner-sharing SbAl2In2 tetrahedra.

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Materials Data on In2AsP by Materials Project

In2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.68 Å. All In–P bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing InAs3P tetrahedra. All In–As bond lengths are 2.65 Å. The In–P bond length is 2.59 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent PIn4 tetrahedra. P3- is bonded to four In3+ atoms to form PIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent PIn4 tetrahedra.

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Materials Data on Zn4CoO5 by Materials Project

CoZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Co–O bond lengths. There are eight 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 CoO4 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 second 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 (2.02 Å) Zn–O bond lengths. In the third 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 fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent CoO4 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 fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with six equivalent 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 (2.02 Å) Zn–O bond lengths. In the seventh 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 (2.02 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 tetrahedra. In the second O2- site, O2- is bonded to four 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. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Co2+ and one Zn2+ atom to form corner-sharing OZnCo3 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 four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra. In the tenth O2- site, O2- is bonded to one Co2+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Co tetrahedra.

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Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.46 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

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Materials Data on MgCdTe2 by Materials Project

MgCdTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Mg–Te bond lengths are 2.82 Å. 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 MgTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. Te2- is bonded to two equivalent Mg2+ and two equivalent Cd2+ atoms to form corner-sharing TeMg2Cd2 tetrahedra.

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Materials Data on MnZn4Se5 by Materials Project

MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.52 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 three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 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 2.50 Å. In the fourth 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. There are one shorter (2.49 Å) and three longer (2.50 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn 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 corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.

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Materials Data on Zn4CoSe5 by Materials Project

CoZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Co–Se bond distances ranging from 2.40–2.44 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 CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CoSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CoSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. 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 Co2+ and two Zn2+ atoms to form corner-sharing SeZn2Co2 tetrahedra. In the third Se2- site, Se2- is bonded to one Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co 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 Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co tetrahedra.

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Materials Data on MnZnSe2 by Materials Project

ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.

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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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