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DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.48 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 ZnAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing AsZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnP2 by Materials Project

ZnSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d 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 SnP4 tetrahedra. All Zn–P bond lengths are 2.40 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 ZnP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing PZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGeP2 by Materials Project

ZnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d 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 2.38 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 2.36 Å. P3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing PZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlTe2 by Materials Project

LiAlTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight equivalent AlTe4 tetrahedra. All Li–Te bond lengths are 2.79 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 LiTe4 tetrahedra. All Al–Te bond lengths are 2.65 Å. Te2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing TeLi2Al2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSiP2 by Materials Project

CdSiP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four cadmium 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 2.27 Å. P1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnSb2 by Materials Project

Sb2SnZn is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with four equivalent ZnSb4 tetrahedra and corners with eight equivalent SnSb4 tetrahedra. All Zn–Sb bond lengths are 2.68 Å. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with four equivalent SnSb4 tetrahedra and corners with eight equivalent ZnSb4 tetrahedra. All Sn–Sb bond lengths are 2.87 Å. Sb3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing SbZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuSe2 by Materials Project

CuGaSe2 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 GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgTe2 by Materials Project

AgGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d 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 2.81 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 2.68 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing TeGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdGeAs2 by Materials Project

CdGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d 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 GeAs4 tetrahedra. All Cd–As bond lengths are 2.68 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 CdAs4 tetrahedra. All Ge–As bond lengths are 2.49 Å. As3- is bonded to two equivalent Cd2+ and two equivalent Ge4+ atoms to form corner-sharing AsCd2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuS2 by Materials Project

CuAlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SAl2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGaTe2 by Materials Project

LiGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Li–Te bond lengths are 2.77 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 LiTe4 tetrahedra. All Ga–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Li1+ and two equivalent Ga3+ atoms to form corner-sharing TeLi2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgS2 by Materials Project

AgFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Ag–S bond lengths are 2.55 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Ag1+ atoms to form corner-sharing SFe2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSnP2 by Materials Project

CdSnP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight equivalent SnP4 tetrahedra. All Cd–P bond lengths are 2.60 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 CdP4 tetrahedra. All Sn–P bond lengths are 2.55 Å. P3- is bonded to two equivalent Cd2+ and two equivalent Sn4+ atoms to form corner-sharing PCd2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuS2 by Materials Project

CuGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgS2 by Materials Project

AgGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BeZnO2 by Materials Project

BeZnO2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight equivalent ZnO4 tetrahedra. All Be–O bond lengths are 1.67 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight equivalent BeO4 tetrahedra. All Zn–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Be2+ and two equivalent Zn2+ atoms to form distorted corner-sharing OBe2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgSe2 by Materials Project

AgGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAgS2 by Materials Project

AgGaS2 is Chalcopyrite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗