cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307869
title: Materials Data on KLaO2 by Materials Project

description: KLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.90 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All La–O bond lengths are 2.47 Å. O2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing OK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307870
title: Materials Data on KErO2 by Materials Project

description: KErO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent ErO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.81 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Er–O bond lengths are 2.30 Å. O2- is bonded to three equivalent K1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OK3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307871
title: Materials Data on Sr3SnO by Materials Project

description: Sr3SnO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Sn and two equivalent O atoms. All Sr–Sn bond lengths are 3.66 Å. Both Sr–O bond lengths are 2.59 Å. Sn is bonded to twelve equivalent Sr atoms to form SnSr12 cuboctahedra that share corners with twelve equivalent SnSr12 cuboctahedra, faces with six equivalent SnSr12 cuboctahedra, and faces with eight equivalent OSr6 octahedra. O is bonded to six equivalent Sr atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307872
title: Materials Data on YbAgS2 by Materials Project

description: YbAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent YbS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.78 Å) and two longer (2.81 Å) Yb–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.59 Å) and four longer (2.78 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.78 Å) and one longer (2.81 Å) S–Yb bond lengths. In the third S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.59 Å) and two longer (2.78 Å) S–Ag bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.78 Å) and one longer (2.81 Å) S–Yb bond lengths. There are one shorter (2.59 Å) and two longer (2.78 Å) S–Ag bond lengths.
DOI: 10.17188/1307873
title: Materials Data on YAlO3 by Materials Project

description: YAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.27 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.82 Å) and three longer (2.01 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra.
DOI: 10.17188/1307874
title: Materials Data on DyPd3 by Materials Project

description: DyPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing DyPd12 cuboctahedra. All Dy–Pd bond lengths are 2.92 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Dy atoms.
DOI: 10.17188/1307875
title: Materials Data on Ba4Li(SbO4)3 by Materials Project

description: Ba4LiSb3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.24 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent SbO6 octahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ba–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SbO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.09 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one Sb5+ atom.
DOI: 10.17188/1307876
title: Materials Data on RbLaO2 by Materials Project

description: RbLaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 octahedra that share corners with six equivalent LaO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Rb–O bond lengths are 3.03 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent RbO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All La–O bond lengths are 2.47 Å. O2- is bonded to three equivalent Rb1+ and three equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing ORb3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307877
title: Materials Data on RbNdO2 by Materials Project

description: RbNdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 octahedra that share corners with six equivalent NdO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Rb–O bond lengths are 2.99 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent RbO6 octahedra, edges with six equivalent RbO6 octahedra, and edges with six equivalent NdO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Nd–O bond lengths are 2.43 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing ORb3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307878
title: Materials Data on CsSmO2 by Materials Project

description: CsSmO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.12 Å. Sm3+ is bonded to six equivalent O2- atoms to form edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.41 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge, corner, and face-sharing OCs3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1307879
title: Materials Data on K2PdF6 by Materials Project

description: K2PdF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent PdF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of K–F bond distances ranging from 2.97–3.01 Å. Pd4+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Pd–F bond lengths are 1.96 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pd4+ atom.
DOI: 10.17188/1307882
title: Materials Data on Ba3SrTa2O9 by Materials Project

description: Ba3SrTa2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- atoms to form distorted BaO9 cuboctahedra that share corners with nine equivalent BaO9 cuboctahedra, edges with three equivalent SrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent TaO6 octahedra. There are three shorter (2.92 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO9 cuboctahedra, faces with two equivalent SrO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.95 Å) and six longer (3.01 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra, edges with six equivalent BaO9 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Sr–O bond lengths are 2.41 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with seven BaO9 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (1.92 Å) and three longer (2.15 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and one Ta5+ atom.
DOI: 10.17188/1307883
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.50 Å. Si4+ is bonded to six O2- atoms to form edge-sharing SiO6 octahedra. There is two shorter (1.77 Å) and four longer (1.87 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Mg2+ and one Si4+ atom.
DOI: 10.17188/1307884
title: Materials Data on KOsF6 by Materials Project

description: KOsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent OsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent OsF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.94 Å) and six longer (3.10 Å) K–F bond lengths. Os5+ is bonded to six equivalent F1- atoms to form OsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Os–F bond lengths are 1.92 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Os5+ atom.
DOI: 10.17188/1307885
title: Materials Data on CaSnO3 by Materials Project

description: CaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Ca–O bond lengths are 2.88 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1307886
title: Materials Data on V3S4 by Materials Project

description: V3S4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent V+2.67+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.67+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1307887
title: Materials Data on Mg2BO3F by Materials Project

description: Mg2BO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with three equivalent MgO3F3 octahedra and edges with four MgO5F octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. The Mg–F bond length is 2.18 Å. In the second Mg2+ site, Mg2+ is bonded to three O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are one shorter (2.05 Å) and two longer (2.07 Å) Mg–O bond lengths. There are one shorter (2.09 Å) and two longer (2.10 Å) Mg–F bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. F1- is bonded to four Mg2+ atoms to form a mixture of distorted edge and corner-sharing FMg4 tetrahedra.
DOI: 10.17188/1307888
title: Materials Data on Li2Ge2O5 by Materials Project

description: Li2Ge2O5 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one Ge4+ atom to form a mixture of corner and edge-sharing OLi3Ge tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1307889
title: Materials Data on Y2Si2O7 by Materials Project

description: Y2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom.
DOI: 10.17188/1307890
title: Materials Data on Re by Materials Project

description: Re is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re is bonded to twelve equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReRe12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Re–Re bond lengths.
DOI: 10.17188/1307891
title: Materials Data on Sb by Materials Project

description: Sb is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sb is bonded to twelve equivalent Sb atoms to form a mixture of face, edge, and corner-sharing SbSb12 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Sb–Sb bond lengths.
DOI: 10.17188/1307892
title: Materials Data on TmB2 by Materials Project

description: TmB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing TmB12 cuboctahedra. All Tm–B bond lengths are 2.66 Å. B is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent B atoms. All B–B bond lengths are 1.88 Å.
DOI: 10.17188/1307893
title: Materials Data on SrSn(BO3)2 by Materials Project

description: SrSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sr–O bond lengths are 2.56 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one B3+, and one Sn4+ atom.
DOI: 10.17188/1307894
title: Materials Data on LiGaO2 by Materials Project

description: LiGaO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent GaO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li–O bond lengths are 2.17 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ga–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ga3+ atoms to form a mixture of corner and edge-sharing OLi3Ga3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307895
title: Materials Data on SiCN by Materials Project

description: SiCN is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Si4+ is bonded in a body-centered cubic geometry to four equivalent C2- and four equivalent N2- atoms. All Si–C bond lengths are 2.06 Å. All Si–N bond lengths are 2.06 Å. C2- is bonded to four equivalent Si4+ atoms to form CSi4 tetrahedra that share corners with four equivalent NSi4 tetrahedra, corners with twelve equivalent CSi4 tetrahedra, and edges with six equivalent NSi4 tetrahedra. N2- is bonded to four equivalent Si4+ atoms to form NSi4 tetrahedra that share corners with four equivalent CSi4 tetrahedra, corners with twelve equivalent NSi4 tetrahedra, and edges with six equivalent CSi4 tetrahedra.