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DOE OSTI2020

Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten equivalent ZnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra and corners with seven equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Fe2 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 Cu2SiTe3 by Materials Project

Cu2SiTe3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with five equivalent SiTe4 tetrahedra and corners with seven equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. Si4+ is bonded to four Te2- atoms to form SiTe4 tetrahedra that share corners with two equivalent SiTe4 tetrahedra and corners with ten equivalent CuTe4 tetrahedra. There are two shorter (2.54 Å) and two longer (2.64 Å) Si–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing TeCu2Si2 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one Si4+ atom to form corner-sharing TeCu3Si tetrahedra.

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Materials Data on MgCdTe2 by Materials Project

MgCdTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 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 MgSiSb2 by Materials Project

MgSiSb2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra and corners with eight equivalent SiSb4 tetrahedra. All Mg–Sb bond lengths are 2.84 Å. Si4+ is bonded to four equivalent Sb3- atoms to form SiSb4 tetrahedra that share corners with four equivalent SiSb4 tetrahedra and corners with eight equivalent MgSb4 tetrahedra. All Si–Sb bond lengths are 2.61 Å. Sb3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing SbMg2Si2 tetrahedra.

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Materials Data on Ag2SnSe3 by Materials Project

Ag2SnSe3 is Chalcopyrite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.75 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the fifth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.75 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.74 Å. In the seventh Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.73 Å. In the eighth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with five SnSe4 tetrahedra and corners with seven AgSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.74 Å) Ag–Se bond lengths. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.71 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.70 Å. In the third Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.71 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two SnSe4 tetrahedra and corners with ten AgSe4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.70 Å) Sn–Se bond lengths. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the fourth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Ag1+ and two Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the seventh Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the twelfth Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra.

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Materials Data on Al2GaN3 by Materials Project

GaAl2N3 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 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 GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Ga–N bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five GaN4 tetrahedra and corners with seven AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.92 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three GaN4 tetrahedra and corners with nine AlN4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. All Al–N bond lengths are 1.91 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the second N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the third N3- site, N3- is bonded to four Al3+ atoms to form corner-sharing NAl4 tetrahedra. In the fourth N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra. In the fifth N3- site, N3- is bonded to two equivalent Ga3+ and two Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra.

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Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 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 ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Fe–S bond lengths. 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 three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe 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 three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra.

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Materials Data on In2AsSe by Materials Project

In2AsSe is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 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 2.81 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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Materials Data on CdSnAs2 by Materials Project

CdSnAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 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 2.67 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 2.68 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing AsCd2Sn2 tetrahedra.

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Materials Data on SiHgP2 by Materials Project

HgSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four mercury 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 2.28 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

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Materials Data on MgZn3O4 by Materials Project

MgZn3O4 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO4 tetrahedra and corners with ten ZnO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second 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 two shorter (2.00 Å) and two 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 one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 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 two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing OMg2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.

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Materials Data on MnZn3S4 by Materials Project

MnZn3S4 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 ZnS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. There are three inequivalent Zn2+ sites. In the first 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 second 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 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. There are one shorter (2.36 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four 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 four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

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Materials Data on Zn2FeS3 by Materials Project

FeZn2S3 is Chalcopyrite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. 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 six FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to two Fe2+ and two Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra.

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Materials Data on Cu2GeS3 by Materials Project

Cu2GeS3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent GeS4 tetrahedra and corners with seven equivalent CuS4 tetrahedra. There are three shorter (2.29 Å) and one longer (2.32 Å) Cu–S bond lengths. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with ten equivalent CuS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.39 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Ge4+ atoms to form corner-sharing SCu2Ge2 tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra.

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Materials Data on CoGeAs2 by Materials Project

CoGeAs2 is Chalcopyrite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Co2+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–As bond lengths. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent CoAs4 tetrahedra. All Ge–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Co2+ and two equivalent Ge4+ atoms to form corner-sharing AsCo2Ge2 tetrahedra. In the second As3- site, As3- is bonded to two equivalent Co2+ and two equivalent Ge4+ atoms to form corner-sharing AsCo2Ge2 tetrahedra.

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Materials Data on NaCrN2 by Materials Project

NaCrN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to four equivalent N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight equivalent CrN4 tetrahedra and corners with four equivalent NaN4 trigonal pyramids. All Na–N bond lengths are 2.50 Å. Cr5+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra and corners with eight equivalent NaN4 trigonal pyramids. All Cr–N bond lengths are 1.78 Å. N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Cr5+ atoms.

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Materials Data on CrGa7P8 by Materials Project

CrGa7P8 is Chalcopyrite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with twelve GaP4 tetrahedra. All Cr–P bond lengths are 2.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent P3- atoms to form corner-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. In the third Ga3+ site, Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with two equivalent CrP4 tetrahedra and corners with ten GaP4 tetrahedra. All Ga–P bond lengths are 2.38 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to one Cr3+ and three Ga3+ atoms to form corner-sharing PCrGa3 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra.

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Materials Data on Zn4FeS5 by Materials Project

FeZn4S5 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 ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.35 Å) Fe–S bond lengths. 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 three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are five 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 four equivalent 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. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the fifth S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.

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