cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1186840
title: Materials Data on Sr2BN2F by Materials Project

description: Sr2BN2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three N3- and three equivalent F1- atoms to form distorted SrN3F3 octahedra that share corners with five equivalent SrN5F octahedra and edges with seven SrN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are one shorter (2.54 Å) and two longer (2.77 Å) Sr–N bond lengths. There are two shorter (2.51 Å) and one longer (2.55 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing SrN5F octahedra. The corner-sharing octahedra tilt angles range from 1–77°. There are a spread of Sr–N bond distances ranging from 2.60–2.80 Å. The Sr–F bond length is 2.55 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded to three Sr2+ and one B3+ atom to form distorted NSr3B trigonal pyramids that share corners with five equivalent FSr4 tetrahedra and corners with two equivalent NSr3B trigonal pyramids. F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with two equivalent FSr4 tetrahedra, corners with five equivalent NSr3B trigonal pyramids, and edges with two equivalent FSr4 tetrahedra.
DOI: 10.17188/1186841
title: Materials Data on CaGe2 by Materials Project

description: CaGe2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ca and three equivalent Ge atoms to form distorted edge-sharing GeCa3Ge3 octahedra. All Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å.
DOI: 10.17188/1186842
title: Materials Data on ScNiP by Materials Project

description: ScNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent P3- atoms to form distorted ScP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are three shorter (2.65 Å) and two longer (2.69 Å) Sc–P bond lengths. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent ScP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent ScP5 trigonal bipyramids. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1186843
title: Materials Data on Zr3(CuSi)4 by Materials Project

description: Zr3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.84 Å) and two longer (2.88 Å) Zr–Si bond lengths. In the second Zr4+ site, Zr4+ is bonded to six Si4- atoms to form edge-sharing ZrSi6 octahedra. There are four shorter (2.80 Å) and two longer (2.84 Å) Zr–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Zr4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Zr4+ and six equivalent Cu1+ atoms.
DOI: 10.17188/1186844
title: Materials Data on Hf3(CuSi)4 by Materials Project

description: Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.
DOI: 10.17188/1186845
title: Materials Data on Na2PtS2 by Materials Project

description: Na2PtS2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.26 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted corner-sharing NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.85–3.01 Å. Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pt2+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1186846
title: Materials Data on U2CrN3 by Materials Project

description: U2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U3+ is bonded to seven N3- atoms to form a mixture of distorted corner, edge, and face-sharing UN7 pentagonal bipyramids. There are a spread of U–N bond distances ranging from 2.27–2.50 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.85 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Cr3+ atoms to form NU4Cr2 octahedra that share corners with fourteen NU4Cr2 octahedra, edges with two equivalent NU4Cr2 octahedra, and faces with four equivalent NU5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N3- site, N3- is bonded to five equivalent U3+ and one Cr3+ atom to form distorted NU5Cr octahedra that share corners with eleven NU4Cr2 octahedra, edges with eight equivalent NU5Cr octahedra, and faces with two equivalent NU4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1186847
title: Materials Data on ThAu2 by Materials Project

description: ThAu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Au atoms to form a mixture of face and edge-sharing ThAu12 cuboctahedra. All Th–Au bond lengths are 3.27 Å. Au is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Au atoms. All Au–Au bond lengths are 2.78 Å.
DOI: 10.17188/1186848
title: Materials Data on BaLiF3 by Materials Project

description: LiBaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.03 Å. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with twelve equivalent BaF12 cuboctahedra, faces with six equivalent BaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ba–F bond lengths are 2.87 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ba2+ atoms.
DOI: 10.17188/1186849
title: Materials Data on LiDyO2 by Materials Project

description: LiDyO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi2Dy3 square pyramids that share corners with two equivalent OLi2Dy3 square pyramids, corners with seven equivalent OLiDy3 tetrahedra, edges with three equivalent OLi2Dy3 square pyramids, and edges with two equivalent OLiDy3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 tetrahedra that share corners with seven equivalent OLi2Dy3 square pyramids, corners with four equivalent OLiDy3 tetrahedra, edges with two equivalent OLi2Dy3 square pyramids, and an edgeedge with one OLiDy3 tetrahedra.
DOI: 10.17188/1186850
title: Materials Data on Sr2IrO4 by Materials Project

description: Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ir octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr5Ir octahedra, edges with two equivalent OSr4Ir2 octahedra, and faces with eight OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1186851
title: Materials Data on Nb3B4 by Materials Project

description: Nb3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.
DOI: 10.17188/1186852
title: Materials Data on VTe by Materials Project

description: TeV is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing VTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.
DOI: 10.17188/1186853
title: Materials Data on Ni by Materials Project

description: Ni is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiNi12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.49 Å) Ni–Ni bond lengths.
DOI: 10.17188/1186855
title: Materials Data on Zr(NiP)2 by Materials Project

description: Zr(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Zr–P bond lengths are 2.85 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.25 Å.
DOI: 10.17188/1186860
title: Materials Data on Ni3Sb by Materials Project

description: Ni3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 2.96 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Ni1+ atoms.
DOI: 10.17188/1186861
title: Materials Data on TiNi2Sb by Materials Project

description: TiNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Ti–Ni bond lengths are 2.65 Å. All Ti–Sb bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.65 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Ni atoms.
DOI: 10.17188/1186862
title: Materials Data on NiTe by Materials Project

description: NiTe is lead oxide-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiTe sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing NiTe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.54 Å) Ni–Te bond lengths. Te2- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.
DOI: 10.17188/1186863
title: Materials Data on ZnFe3C by Materials Project

description: ZnCFe3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Fe–Zn bond lengths are 2.67 Å. Both Fe–C bond lengths are 1.89 Å. Zn is bonded to twelve equivalent Fe atoms to form ZnFe12 cuboctahedra that share corners with twelve equivalent ZnFe12 cuboctahedra, faces with six equivalent ZnFe12 cuboctahedra, and faces with eight equivalent CFe6 octahedra. C is bonded to six equivalent Fe atoms to form CFe6 octahedra that share corners with six equivalent CFe6 octahedra and faces with eight equivalent ZnFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186864
title: Materials Data on HfRh3 by Materials Project

description: Rh3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Rh atoms to form a mixture of corner and face-sharing HfRh12 cuboctahedra. All Hf–Rh bond lengths are 2.79 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Hf atoms.
DOI: 10.17188/1186865
title: Materials Data on ScCo3C by Materials Project

description: ScCo3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Co atoms to form ScCo12 cuboctahedra that share corners with twelve equivalent ScCo12 cuboctahedra, faces with six equivalent ScCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. All Sc–Co bond lengths are 2.70 Å. Co is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Co–C bond lengths are 1.91 Å. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent ScCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186867
title: Materials Data on ZnCo3C by Materials Project

description: Co3ZnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Co–Zn bond lengths are 2.64 Å. Both Co–C bond lengths are 1.87 Å. Zn is bonded to twelve equivalent Co atoms to form ZnCo12 cuboctahedra that share corners with twelve equivalent ZnCo12 cuboctahedra, faces with six equivalent ZnCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent ZnCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186868
title: Materials Data on Er3GaC by Materials Project

description: Er3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Er3Ga framework. In the Er3Ga framework, Er is bonded in a linear geometry to two equivalent Ga atoms. Both Er–Ga bond lengths are 2.63 Å. Ga is bonded to six equivalent Er atoms to form corner-sharing GaEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186869
title: Materials Data on Er3InC by Materials Project

description: Er3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Er3In framework. In the Er3In framework, Er is bonded in a linear geometry to two equivalent In atoms. Both Er–In bond lengths are 2.77 Å. In is bonded to six equivalent Er atoms to form corner-sharing InEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186870
title: Materials Data on Ho3GaC by Materials Project

description: Ho3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ho3Ga framework. In the Ho3Ga framework, Ho is bonded in a linear geometry to two equivalent Ga atoms. Both Ho–Ga bond lengths are 2.64 Å. Ga is bonded to six equivalent Ho atoms to form corner-sharing GaHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186871
title: Materials Data on V3Te4 by Materials Project

description: V3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.71–2.88 Å. In the second V+2.67+ site, V+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.76 Å) and four longer (2.81 Å) V–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms.
DOI: 10.17188/1186872
title: Materials Data on Nd3GaC by Materials Project

description: GaNd3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one GaNd3 framework. In the GaNd3 framework, Nd is bonded in a linear geometry to two equivalent Ga atoms. Both Nd–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Nd atoms to form corner-sharing GaNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186873
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 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 2.36 Å. There are two 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 Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1186874
title: Materials Data on SmSi3Ni by Materials Project

description: SmNiSi3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Sm–Si bond distances ranging from 3.01–3.14 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are two shorter (2.29 Å) and three longer (2.30 Å) Ni–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. There are one shorter (2.36 Å) and four longer (2.83 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six equivalent Sm2+, one Ni2+, and two equivalent Si+1.33- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sm2+, two equivalent Ni2+, and five Si+1.33- atoms. The Si–Si bond length is 2.36 Å.