cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714150
title: Materials Data on FePb2WO6 by Materials Project

description: WFePb2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.05 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. All Pb–O bond lengths are 2.84 Å. O2- is bonded in a distorted linear geometry to one W6+, one Fe2+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1714151
title: Materials Data on Mg3Cu(SnS4)2 by Materials Project

description: Mg3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six equivalent MgS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.41 Å) and two longer (2.48 Å) Mg–S bond lengths. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.56–2.61 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent MgS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent MgS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+, one Cu2+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Cu2+, and one Sn4+ atom.
DOI: 10.17188/1714152
title: Materials Data on Gd3Sb4 by Materials Project

description: Gd3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent Sb+2.25- atoms to form a mixture of distorted corner, edge, and face-sharing GdSb8 hexagonal bipyramids. There are four shorter (3.19 Å) and four longer (3.23 Å) Gd–Sb bond lengths. Sb+2.25- is bonded to six equivalent Gd3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbGd6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1714153
title: Materials Data on Pr2Ni5B4 by Materials Project

description: Pr2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are a spread of Pr–B bond distances ranging from 2.89–2.96 Å. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.06 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Pr3+, five Ni+1.20+, and one B3- atom. The B–B bond length is 1.69 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Pr3+, four equivalent Ni+1.20+, and two B3- atoms. The B–B bond length is 1.76 Å.
DOI: 10.17188/1714154
title: Materials Data on BiH(SeO3)2 by Materials Project

description: BiH(SeO3)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two BiH(SeO3)2 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.45 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one Se4+ atom.
DOI: 10.17188/1714155
title: Materials Data on LiFe(SeO3)2 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: 10.17188/1714156
title: Materials Data on LiFePO4 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: 10.17188/1714157
title: Materials Data on Fe2PClO4 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: 10.17188/1714158
title: Materials Data on K2Sn2OF6 by Materials Project

description: K2Sn2OF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.96 Å. There are a spread of K–F bond distances ranging from 2.66–2.91 Å. Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing OO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–O bond lengths are 2.11 Å. All O–F bond lengths are 3.08 Å. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent O2- atoms to form corner-sharing OK4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+, one Sn3+, and one O2- atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sn3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sn3+ atom.
DOI: 10.17188/1714159
title: Materials Data on ScFeSi2 by Materials Project

description: ScFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.94–2.99 Å. There are a spread of Sc–Si bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.98–3.09 Å. There are a spread of Sc–Si bond distances ranging from 2.69–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Sc, one Fe, and six Si atoms. The Fe–Fe bond length is 2.64 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.38–2.43 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1714161
title: Materials Data on AlB6H6(CCl3)2 by Materials Project

description: AlB2H6(CCl)2(BCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules and four AlB2H6(CCl)2 clusters. In each AlB2H6(CCl)2 cluster, Al3+ is bonded in a distorted trigonal pyramidal geometry to two C+3.50- and two Cl1- atoms. Both Al–C bond lengths are 1.95 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Al–Cl bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.83 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.83 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one Al3+ and three H+0.67+ atoms to form corner-sharing CAlH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded to one Al3+ and three H+0.67+ atoms to form corner-sharing CAlH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Al3+ and one B1+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Al3+ and one B1+ atom.
DOI: 10.17188/1714162
title: Materials Data on PaZnTc2 by Materials Project

description: PaTc2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.81 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa4+ and four equivalent Zn2+ atoms. All Tc–Zn bond lengths are 2.81 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1714163
title: Materials Data on Li2Cr(CO3)2 by Materials Project

description: Li2Cr(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.37 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cr2+, and one C4+ atom.
DOI: 10.17188/1714164
title: Materials Data on LiNiO2 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: 10.17188/1714166
title: Materials Data on SnS by Materials Project

description: SnS crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SnS sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded to five equivalent S2- atoms to form a mixture of distorted edge and corner-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.95 Å. S2- is bonded in a distorted single-bond geometry to five equivalent Sn2+ atoms.
DOI: 10.17188/1714167
title: Materials Data on Li2H6PtO6 by Materials Project

description: Li2PtH6O6 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Li2PtH6O6 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent PtO6 octahedra. There are three shorter (2.06 Å) and three longer (2.33 Å) Li–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share edges with six equivalent LiO6 octahedra. All Pt–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one Pt4+, and one H1+ atom.
DOI: 10.17188/1714168
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.81–2.08 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1714169
title: Materials Data on K2LiGaF6 by Materials Project

description: K2LiGaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent GaF6 octahedra. All K–F bond lengths are 2.87 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.12 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Ga3+ atom.
DOI: 10.17188/1714170
title: Materials Data on AgBiTe2 by Materials Project

description: AgBiTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.15 Å) Ag–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.10 Å) and two longer (3.15 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form TeAg4Bi2 octahedra that share corners with six equivalent TeAg4Bi2 octahedra and edges with twelve TeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714171
title: Materials Data on CaW by Materials Project

description: CaW is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two CaW frameworks. Ca is bonded to four equivalent W atoms to form distorted corner-sharing CaW4 tetrahedra. All Ca–W bond lengths are 2.99 Å. W is bonded to four equivalent Ca atoms to form distorted corner-sharing WCa4 tetrahedra.
DOI: 10.17188/1714174
title: Materials Data on Co3TeO8 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: 10.17188/1714175
title: Materials Data on LiTaO3 by Materials Project

description: LiTaO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.11 Å) Li–O bond lengths. Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1714176
title: Materials Data on Ca2In3Cu by Materials Project

description: Ca2CuIn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. There are two shorter (3.48 Å) and one longer (3.49 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.25–3.50 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to three equivalent Cu and nine In atoms. There are one shorter (3.30 Å) and two longer (3.34 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.27–3.77 Å. Cu is bonded in a 10-coordinate geometry to six Ca and four In atoms. There are a spread of Cu–In bond distances ranging from 2.69–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ca, one Cu, and three In atoms. There are two shorter (2.92 Å) and one longer (3.12 Å) In–In bond lengths. In the second In site, In is bonded in a 10-coordinate geometry to six Ca, two equivalent Cu, and two In atoms. The In–In bond length is 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ca, one Cu, and three In atoms.