cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695160
title: Materials Data on RePbBrO4 by Materials Project

description: RePbO4Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Br1- atoms. There are two shorter (2.54 Å) and one longer (2.75 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.96–3.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Br1- atom. The O–Br bond length is 3.29 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Pb2+, and two equivalent Br1- atoms. There are one shorter (3.46 Å) and one longer (3.58 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. Br1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and five O2- atoms.
DOI: 10.17188/1695161
title: Materials Data on LaNd3Mn4O12 by Materials Project

description: Nd3LaMn4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.72 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.75 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Mn3+ atoms to form distorted corner-sharing ONd2Mn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Nd3+, one La3+, and two Mn3+ atoms.
DOI: 10.17188/1695162
title: Materials Data on SrCaAl4(SiO5)4 by Materials Project

description: SrCaAl4(SiO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.67 Å. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom.
DOI: 10.17188/1695163
title: Materials Data on Ta2SiAs2 by Materials Project

description: Ta2SiAs2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a linear geometry to one Si4- and one As3- atom. The Ta–Si bond length is 2.54 Å. The Ta–As bond length is 2.75 Å. Si4- is bonded to two equivalent Ta5+ and four equivalent Si4- atoms to form distorted SiTa2Si4 octahedra that share corners with two equivalent AsTaAs5 octahedra, corners with four equivalent SiTa2Si4 octahedra, and edges with four equivalent SiTa2Si4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Si–Si bond lengths are 2.72 Å. As3- is bonded to one Ta5+ and five equivalent As3- atoms to form distorted AsTaAs5 octahedra that share a cornercorner with one SiTa2Si4 octahedra, corners with four equivalent AsTaAs5 octahedra, and edges with eight equivalent AsTaAs5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and one longer (2.84 Å) As–As bond lengths.
DOI: 10.17188/1695165
title: Materials Data on FeH10S2(NO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695166
title: Materials Data on Th2Mn22C3 by Materials Project

description: Th2Mn22C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th is bonded in a distorted T-shaped geometry to six Mn and three C atoms. There are a spread of Th–Mn bond distances ranging from 3.16–3.28 Å. There are two shorter (2.63 Å) and one longer (2.68 Å) Th–C bond lengths. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.40–2.66 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.41–2.62 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn atoms. There are eight shorter (2.43 Å) and two longer (2.67 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Th and twelve Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.74 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. The Mn–Mn bond length is 2.55 Å. The Mn–C bond length is 1.88 Å. In the sixth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.51 Å) and one longer (2.60 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.87 Å. In the seventh Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form distorted MnTh2Mn10 cuboctahedra that share corners with two equivalent MnTh2Mn10 cuboctahedra, corners with six CTh2Mn4 octahedra, an edgeedge with one CTh2Mn4 octahedra, faces with four equivalent MnTh2Mn10 cuboctahedra, and a faceface with one CTh2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Mn–Mn bond distances ranging from 2.44–2.68 Å. In the eighth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. The Mn–C bond length is 1.87 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Th and four Mn atoms to form distorted CTh2Mn4 octahedra that share corners with six equivalent MnTh2Mn10 cuboctahedra, corners with four CTh2Mn4 octahedra, edges with two equivalent MnTh2Mn10 cuboctahedra, and faces with two equivalent MnTh2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–85°. In the second C site, C is bonded to two equivalent Th and four equivalent Mn atoms to form distorted CTh2Mn4 octahedra that share corners with twelve equivalent MnTh2Mn10 cuboctahedra and corners with four equivalent CTh2Mn4 octahedra. The corner-sharing octahedral tilt angles are 85°.
DOI: 10.17188/1695167
title: Materials Data on Ba2CuP2O9 by Materials Project

description: Ba2CuP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.11 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.94 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the second O site, O is bonded in an L-shaped geometry to two equivalent Ba atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Cu, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Cu, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one P atom.
DOI: 10.17188/1695168
title: Materials Data on NaNb4Bi5O18 by Materials Project

description: NaNb4Bi5O18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.59 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two equivalent Nb5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, two equivalent Nb5+, and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Nb5+ atoms.
DOI: 10.17188/1695169
title: Materials Data on EuY3 by Materials Project

description: EuY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve Y atoms to form EuY12 cuboctahedra that share corners with four equivalent EuY12 cuboctahedra, corners with eight equivalent YEu4Y8 cuboctahedra, edges with eight equivalent EuY12 cuboctahedra, edges with sixteen equivalent YEu4Y8 cuboctahedra, faces with four equivalent EuY12 cuboctahedra, and faces with fourteen YEu4Y8 cuboctahedra. All Eu–Y bond lengths are 3.64 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Eu and eight Y atoms to form YEu4Y8 cuboctahedra that share corners with twelve equivalent YEu4Y8 cuboctahedra, edges with eight equivalent EuY12 cuboctahedra, edges with sixteen YEu4Y8 cuboctahedra, faces with four equivalent EuY12 cuboctahedra, and faces with fourteen YEu4Y8 cuboctahedra. All Y–Y bond lengths are 3.64 Å. In the second Y site, Y is bonded to four equivalent Eu and eight equivalent Y atoms to form YEu4Y8 cuboctahedra that share corners with four equivalent YEu4Y8 cuboctahedra, corners with eight equivalent EuY12 cuboctahedra, edges with twenty-four YEu4Y8 cuboctahedra, faces with six equivalent EuY12 cuboctahedra, and faces with twelve YEu4Y8 cuboctahedra.
DOI: 10.17188/1695170
title: Materials Data on Li2Zn(Cl2O)2 by Materials Project

description: Li2Zn(OCl2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two O and two Cl atoms. There is one shorter (1.92 Å) and one longer (1.96 Å) Li–O bond length. There are one shorter (2.45 Å) and one longer (2.57 Å) Li–Cl bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two O and three Cl atoms. There is one shorter (1.94 Å) and one longer (1.98 Å) Li–O bond length. There are a spread of Li–Cl bond distances ranging from 2.43–2.92 Å. Zn is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.24–2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Li atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Li and one Cl atom. The O–Cl bond length is 1.65 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two Li and one Zn atom. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to one Li and one Zn atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to two Li and one Zn atom.
DOI: 10.17188/1695172
title: Materials Data on Ho2MgCd by Materials Project

description: MgHo2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. All Mg–Ho bond lengths are 3.25 Å. Ho is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Ho–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1695173
title: Materials Data on Li4V3P8O29 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695174
title: Materials Data on MnSnF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695175
title: Materials Data on H4CS2N2(O2F)2 by Materials Project

description: NH4CF2NS2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, eight difluoromethane molecules, and eight NS2O4 clusters. In each NS2O4 cluster, N3+ is bonded in a water-like geometry to two equivalent S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. S2- is bonded in a 3-coordinate geometry to one N3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. The O–S bond length is 1.45 Å.
DOI: 10.17188/1695176
title: Materials Data on Cs2S5O12 by Materials Project

description: (Cs(SO3)2)2S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Cs(SO3)2 framework. In the Cs(SO3)2 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q4 geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.52–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.56 Å. There are two inequivalent S+4.40+ sites. In the first S+4.40+ site, S+4.40+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.79 Å. In the second S+4.40+ site, S+4.40+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S+4.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two S+4.40+ atoms.
DOI: 10.17188/1695177
title: Materials Data on KCdN by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1695178
title: Materials Data on CsInF3 by Materials Project

description: CsInF3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight InF6 octahedra. All Cs–F bond lengths are 3.40 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two In2+ atoms.
DOI: 10.17188/1695180
title: Materials Data on Cd3Pt by Materials Project

description: PtCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Cd atoms to form PtCd12 cuboctahedra that share corners with four equivalent PtCd12 cuboctahedra, edges with eight equivalent PtCd12 cuboctahedra, edges with sixteen equivalent CdCd8Pt4 cuboctahedra, faces with four equivalent PtCd12 cuboctahedra, and faces with eight equivalent CdCd8Pt4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.04 Å) Pt–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Pt and eight Cd atoms to form distorted CdCd8Pt4 cuboctahedra that share corners with twelve equivalent CdCd8Pt4 cuboctahedra, edges with eight equivalent PtCd12 cuboctahedra, edges with eight equivalent CdCd8Pt4 cuboctahedra, faces with four equivalent PtCd12 cuboctahedra, and faces with ten equivalent CdCd8Pt4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.04 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to four equivalent Pt and eight equivalent Cd atoms.
DOI: 10.17188/1695183
title: Materials Data on FeCu3S4 by Materials Project

description: Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. S2- is bonded to one Fe3+ and three Cu+1.67+ atoms to form corner-sharing SFeCu3 tetrahedra.