cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1349834
title: Materials Data on ZrRh by Materials Project

description: ZrRh is Tetraauricupride structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.83–2.90 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1349835
title: Materials Data on MgSiN2 by Materials Project

description: MgSiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent SiN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–N bond lengths are 2.17 Å. Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Si–N bond lengths are 1.94 Å. N3- is bonded to three equivalent Mg2+ and three equivalent Si4+ atoms to form a mixture of corner and edge-sharing NMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349836
title: Materials Data on ZrCd by Materials Project

description: ZrCd crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent ZrZr8Cd4 cuboctahedra, corners with eight equivalent CdZr4Cd8 cuboctahedra, edges with eight equivalent ZrZr8Cd4 cuboctahedra, edges with sixteen equivalent CdZr4Cd8 cuboctahedra, faces with six equivalent CdZr4Cd8 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.23 Å. Cd is bonded to four equivalent Zr and eight equivalent Cd atoms to form CdZr4Cd8 cuboctahedra that share corners with four equivalent CdZr4Cd8 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr4Cd8 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent ZrZr8Cd4 cuboctahedra, and faces with twelve equivalent CdZr4Cd8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Cd–Cd bond lengths.
DOI: 10.17188/1349837
title: Materials Data on Hf2SN2 by Materials Project

description: Hf2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.12 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–S bond lengths are 2.81 Å. N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent SHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent SHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. S2- is bonded to six equivalent Hf4+ atoms to form distorted SHf6 octahedra that share corners with twelve equivalent NHf4 tetrahedra, edges with six equivalent SHf6 octahedra, and edges with six equivalent NHf4 tetrahedra.
DOI: 10.17188/1349838
title: Materials Data on TmAu by Materials Project

description: TmAu is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Tm–Au bond distances ranging from 2.97–3.10 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Tm atoms.
DOI: 10.17188/1349839
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Bi3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form OBi4 tetrahedra that share corners with six equivalent OBi6 octahedra, corners with six equivalent OBi4 tetrahedra, edges with three equivalent OBi6 octahedra, and edges with three equivalent OBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. In the second O2- site, O2- is bonded to six equivalent Bi3+ atoms to form OBi6 octahedra that share corners with twelve equivalent OBi4 tetrahedra, edges with six equivalent OBi6 octahedra, and edges with six equivalent OBi4 tetrahedra.
DOI: 10.17188/1349840
title: Materials Data on LuTlTe2 by Materials Project

description: LuTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Te2- atoms to form LuTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent LuTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Lu–Te bond lengths are 3.05 Å. Tl1+ is bonded to six equivalent Te2- atoms to form distorted TlTe6 octahedra that share corners with six equivalent LuTe6 octahedra, edges with six equivalent LuTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Te bond lengths are 3.49 Å. Te2- is bonded to three equivalent Lu3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing TeLu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349841
title: Materials Data on Mg2ZnAs2 by Materials Project

description: Mg2ZnAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent ZnAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent ZnAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–59°. There are three shorter (2.62 Å) and one longer (2.80 Å) Mg–As bond lengths. Zn2+ is bonded to six equivalent As3- atoms to form ZnAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent ZnAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Zn–As bond lengths are 2.88 Å. As3- is bonded in a 7-coordinate geometry to four equivalent Mg2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1349842
title: Materials Data on VN by Materials Project

description: VN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing VN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–N bond lengths are 2.07 Å. N3- is bonded to six equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing NV6 pentagonal pyramids.
DOI: 10.17188/1349843
title: Materials Data on MgNiH2 by Materials Project

description: MgNiH2.0 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Mg–H bond lengths are 2.26 Å. Ni is bonded in a square co-planar geometry to four equivalent H atoms. All Ni–H bond lengths are 1.66 Å. H is bonded to four equivalent Mg and two equivalent Ni atoms to form a mixture of corner, edge, and face-sharing HMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1349844
title: Materials Data on BaRuO3 by Materials Project

description: BaRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Ba–O bond lengths are 2.87 Å. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Ru4+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1349845
title: Materials Data on MgSiP2 by Materials Project

description: MgSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four magnesium molecules and one SiP2 framework. In the SiP2 framework, Si4- is bonded in a distorted body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.75 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.
DOI: 10.17188/1349846
title: Materials Data on Mg(BeP)2 by Materials Project

description: Mg(BeP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent P3- atoms to form MgP6 octahedra that share corners with twelve equivalent BeP4 tetrahedra, edges with six equivalent MgP6 octahedra, and edges with six equivalent BeP4 tetrahedra. All Mg–P bond lengths are 2.68 Å. Be2+ is bonded to four equivalent P3- atoms to form BeP4 tetrahedra that share corners with six equivalent MgP6 octahedra, corners with six equivalent BeP4 tetrahedra, edges with three equivalent MgP6 octahedra, and edges with three equivalent BeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.21 Å) and one longer (2.23 Å) Be–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four equivalent Be2+ atoms.
DOI: 10.17188/1349847
title: Materials Data on ZrPd3 by Materials Project

description: Pd3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing ZrPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.
DOI: 10.17188/1349848
title: Materials Data on ZrOs3 by Materials Project

description: ZrOs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent Os+1.33- atoms to form a mixture of face and corner-sharing ZrOs12 cuboctahedra. All Zr–Os bond lengths are 2.83 Å. Os+1.33- is bonded in a distorted square co-planar geometry to four equivalent Zr4+ atoms.
DOI: 10.17188/1349849
title: Materials Data on ZrN by Materials Project

description: ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing NZr6 pentagonal pyramids.
DOI: 10.17188/1349856
title: Materials Data on CdCo3N by Materials Project

description: CdNCo3 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 Cd and two equivalent N atoms. All Co–Cd bond lengths are 2.73 Å. Both Co–N bond lengths are 1.93 Å. Cd is bonded to twelve equivalent Co atoms to form CdCo12 cuboctahedra that share corners with twelve equivalent CdCo12 cuboctahedra, faces with six equivalent CdCo12 cuboctahedra, and faces with eight equivalent NCo6 octahedra. N is bonded to six equivalent Co atoms to form NCo6 octahedra that share corners with six equivalent NCo6 octahedra and faces with eight equivalent CdCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349857
title: Materials Data on MgTe by Materials Project

description: MgTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing MgTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mg–Te bond lengths are 2.99 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.
DOI: 10.17188/1349858
title: Materials Data on LaPd3C by Materials Project

description: LaPd3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Pd atoms to form LaPd12 cuboctahedra that share corners with twelve equivalent LaPd12 cuboctahedra, faces with six equivalent LaPd12 cuboctahedra, and faces with eight equivalent CPd6 octahedra. All La–Pd bond lengths are 3.10 Å. Pd is bonded to four equivalent La and two equivalent C atoms to form a mixture of distorted edge, corner, and face-sharing PdLa4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–C bond lengths are 2.19 Å. C is bonded to six equivalent Pd atoms to form CPd6 octahedra that share corners with six equivalent CPd6 octahedra and faces with eight equivalent LaPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349859
title: Materials Data on ZrRu3 by Materials Project

description: ZrRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ru atoms to form a mixture of corner and face-sharing ZrRu12 cuboctahedra. All Zr–Ru bond lengths are 2.81 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.
DOI: 10.17188/1349860
title: Materials Data on MgNiH3 by Materials Project

description: MgNiH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent H1- atoms to form MgH12 cuboctahedra that share corners with twelve equivalent MgH12 cuboctahedra, faces with six equivalent MgH12 cuboctahedra, and faces with eight equivalent NiH6 octahedra. All Mg–H bond lengths are 2.35 Å. Ni1+ is bonded to six equivalent H1- atoms to form NiH6 octahedra that share corners with six equivalent NiH6 octahedra and faces with eight equivalent MgH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–H bond lengths are 1.66 Å. H1- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ni1+ atoms.
DOI: 10.17188/1349861
title: Materials Data on VCo3 by Materials Project

description: Co3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Co atoms to form VCo12 cuboctahedra that share corners with twelve equivalent VCo12 cuboctahedra, edges with twenty-four equivalent CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve equivalent CoV4Co8 cuboctahedra. All V–Co bond lengths are 2.49 Å. Co is bonded to four equivalent V and eight equivalent Co atoms to form CoV4Co8 cuboctahedra that share corners with twelve equivalent CoV4Co8 cuboctahedra, edges with eight equivalent VCo12 cuboctahedra, edges with sixteen equivalent CoV4Co8 cuboctahedra, faces with four equivalent VCo12 cuboctahedra, and faces with fourteen equivalent CoV4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å.
DOI: 10.17188/1349862
title: Materials Data on Dy3AlN by Materials Project

description: Dy3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Dy–Al bond lengths are 3.38 Å. Both Dy–N bond lengths are 2.39 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with eight equivalent NDy6 octahedra. N is bonded to six equivalent Dy atoms to form NDy6 octahedra that share corners with six equivalent NDy6 octahedra and faces with eight equivalent AlDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349863
title: Materials Data on ScBPd3 by Materials Project

description: ScPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pd atoms to form ScPd12 cuboctahedra that share corners with twelve equivalent ScPd12 cuboctahedra, faces with six equivalent ScPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Sc–Pd bond lengths are 2.99 Å. Pd is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.12 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent ScPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349864
title: Materials Data on LiCaF3 by Materials Project

description: CaLiF3 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 CaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.88 Å. Ca2+ is bonded to twelve equivalent F1- atoms to form CaF12 cuboctahedra that share corners with twelve equivalent CaF12 cuboctahedra, faces with six equivalent CaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ca–F bond lengths are 2.66 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ca2+ atoms.
DOI: 10.17188/1349865
title: Materials Data on Be3N2 by Materials Project

description: Be3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to six equivalent N3- atoms to form BeN6 octahedra that share corners with twelve equivalent BeN4 tetrahedra, edges with six equivalent BeN6 octahedra, and edges with six equivalent BeN4 tetrahedra. All Be–N bond lengths are 2.01 Å. In the second Be2+ site, Be2+ is bonded to four equivalent N3- atoms to form BeN4 tetrahedra that share corners with six equivalent BeN6 octahedra, corners with six equivalent BeN4 tetrahedra, edges with three equivalent BeN6 octahedra, and edges with three equivalent BeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There is three shorter (1.69 Å) and one longer (1.85 Å) Be–N bond length. N3- is bonded in a 7-coordinate geometry to seven Be2+ atoms.
DOI: 10.17188/1349866
title: Materials Data on YN by Materials Project

description: YN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing YN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Y–N bond lengths are 2.48 Å. N3- is bonded to six equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing NY6 pentagonal pyramids.
DOI: 10.17188/1349867
title: Materials Data on Ho3AlN by Materials Project

description: Ho3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Ho–Al bond lengths are 3.35 Å. Both Ho–N bond lengths are 2.37 Å. Al is bonded to twelve equivalent Ho atoms to form AlHo12 cuboctahedra that share corners with twelve equivalent AlHo12 cuboctahedra, faces with six equivalent AlHo12 cuboctahedra, and faces with eight equivalent NHo6 octahedra. N is bonded to six equivalent Ho atoms to form NHo6 octahedra that share corners with six equivalent NHo6 octahedra and faces with eight equivalent AlHo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1349868
title: Materials Data on Ca(BH)2 by Materials Project

description: CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.
DOI: 10.17188/1350035
title: Materials Data on Hg by Materials Project

description: Hg is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Hg–Hg bond lengths are 3.40 Å.
DOI: 10.17188/1350036
title: Materials Data on Li2MgSi by Materials Project

description: Li2MgSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiMgSi framework. In the LiMgSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent MgSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent MgSi4 tetrahedra. All Li–Si bond lengths are 2.76 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent MgSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1350037
title: Materials Data on SrCaO2 by Materials Project

description: CaSrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.52 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form a mixture of edge and corner-sharing OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form OSr2Ca4 octahedra that share corners with six equivalent OSr2Ca4 octahedra and edges with twelve OSr4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°.