cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675664
title: Materials Data on Ag3C(NO2)3 by Materials Project

description: AgCN(AgNO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two AgCN ribbons oriented in the (1, 0, 0) direction and one AgNO3 framework. In each AgCN ribbon, Ag1+ is bonded in a distorted linear geometry to one C4+ and one N+1.67+ atom. The Ag–C bond length is 2.05 Å. The Ag–N bond length is 2.10 Å. C4+ is bonded in a linear geometry to one Ag1+ and one N+1.67+ atom. The C–N bond length is 1.18 Å. N+1.67+ is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the AgNO3 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.93 Å. There are two inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one N+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+1.67+ atom.
DOI: 10.17188/1675665
title: Materials Data on Ti2CoMo by Materials Project

description: Ti2MoCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoCo ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mo and one Co atom. The Ti–Mo bond length is 2.16 Å. The Ti–Co bond length is 2.05 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Co is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1675666
title: Materials Data on Tb(Ni2As)2 by Materials Project

description: TbNi4As2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Ni and six equivalent As atoms to form distorted face-sharing TbNi12As6 octahedra. There are four shorter (3.18 Å) and eight longer (3.21 Å) Tb–Ni bond lengths. There are two shorter (2.90 Å) and four longer (2.92 Å) Tb–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent As atoms. There are two shorter (2.40 Å) and one longer (2.41 Å) Ni–As bond lengths. As is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1675667
title: Materials Data on Pb3N2 by Materials Project

description: Pb3N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3N2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are two shorter (2.33 Å) and one longer (2.35 Å) Pb–N bond lengths. In the second Pb2+ site, Pb2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Pb–N bond lengths are 2.23 Å. N3- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing NPb4 tetrahedra.
DOI: 10.17188/1675668
title: Materials Data on YbO3 by Materials Project

description: YbO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve equivalent O atoms to form a mixture of distorted corner and face-sharing YbO12 cuboctahedra. All Yb–O bond lengths are 2.46 Å. O is bonded in a 6-coordinate geometry to four equivalent Yb and two equivalent O atoms. Both O–O bond lengths are 1.88 Å.
DOI: 10.17188/1675669
title: Materials Data on Pd(NCl)2 by Materials Project

description: Pd(NCl)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pd(NCl)2 ribbon oriented in the (0, 1, 0) direction. Pd2+ is bonded in a 4-coordinate geometry to two N and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Pd–N bond length. There are one shorter (2.50 Å) and one longer (2.53 Å) Pd–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded in an L-shaped geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.69 Å. In the second N site, N is bonded in a bent 120 degrees geometry to one Pd2+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd2+ and one N atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one N atom.
DOI: 10.17188/1675670
title: Materials Data on TiCo3O8 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: 10.17188/1675671
title: Materials Data on Mn2ZnTe4 by Materials Project

description: Mn2ZnTe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent ZnTe4 tetrahedra and edges with six equivalent MnTe6 octahedra. All Mn–Te bond lengths are 2.79 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with twelve equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Te bond lengths are 2.68 Å. Te2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing TeMn3Zn trigonal pyramids.
DOI: 10.17188/1675672
title: Materials Data on K2HRuCl5 by Materials Project

description: K2RuHCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.62 Å. Ru2+ is bonded in an octahedral geometry to one H1+ and five Cl1- atoms. The Ru–H bond length is 1.60 Å. There are a spread of Ru–Cl bond distances ranging from 2.29–2.58 Å. H1+ is bonded in a single-bond geometry to one Ru2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ru2+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4Ru square pyramids. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Ru2+ atom to form a mixture of face, edge, and corner-sharing ClK4Ru square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru2+ atom.
DOI: 10.17188/1675673
title: Materials Data on Fe2O3F 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: 10.17188/1675674
title: Materials Data on TaMnNbO6 by Materials Project

description: Mn(Nb0.5Ta0.5)2O6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.84–2.31 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.18–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom.
DOI: 10.17188/1675675
title: Materials Data on CsHfMg6 by Materials Project

description: CsMg6Hf crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with four equivalent CsMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with four MgCs2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.48–3.69 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.36–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Cs, eight Mg, and two equivalent Hf atoms to form distorted MgCs2Hf2Mg8 cuboctahedra that share corners with twelve MgCs2Hf2Mg8 cuboctahedra, edges with four equivalent CsMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent CsMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six MgCs2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.42 Å. There are one shorter (3.45 Å) and one longer (3.51 Å) Mg–Hf bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.93 Å) and one longer (2.97 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.11 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.11 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.12 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent CsMg12 cuboctahedra, edges with eight MgCs2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent CsMg12 cuboctahedra, and faces with four MgCs2Hf2Mg8 cuboctahedra.
DOI: 10.17188/1675677
title: Materials Data on RuSeS by Materials Project

description: RuSeS is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form RuSe3S3 octahedra that share corners with twelve equivalent RuSe3S3 octahedra, corners with three equivalent SeRu3S tetrahedra, and corners with three equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ru–Se bond lengths are 2.48 Å. All Ru–S bond lengths are 2.39 Å. Se2- is bonded to three equivalent Ru4+ and one S2- atom to form distorted SeRu3S tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SeRu3S tetrahedra, and corners with nine equivalent SRu3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Se–S bond length is 2.38 Å. S2- is bonded to three equivalent Ru4+ and one Se2- atom to form distorted SRu3Se tetrahedra that share corners with three equivalent RuSe3S3 octahedra, corners with six equivalent SRu3Se tetrahedra, and corners with nine equivalent SeRu3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1675678
title: Materials Data on YAgO3 by Materials Project

description: AgYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one silver molecule and one YO3 framework. In the YO3 framework, Y3+ is bonded to six equivalent O2- atoms to form corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1675679
title: Materials Data on Na3PdF6 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: 10.17188/1675681
title: Materials Data on SrMn5(SO4)6 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: 10.17188/1675682
title: Materials Data on Li2MnPO4F 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: 10.17188/1675684
title: Materials Data on Ba3CaCuSi6O17 by Materials Project

description: Ba3CaCuSi6O17 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.38 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.80 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1675685
title: Materials Data on K2ScSn(AsO4)3 by Materials Project

description: K2ScSn(AsO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.36 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Sc–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Sn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sn4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sn4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one As5+ atom.
DOI: 10.17188/1675686
title: Materials Data on LiZn(SbO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1675687
title: Materials Data on Nd4Ni3O10 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: 10.17188/1675688
title: Materials Data on Rb2(WO4)3 by Materials Project

description: Rb2(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are three shorter (3.17 Å) and three longer (3.21 Å) Rb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There is two shorter (1.89 Å) and four longer (1.97 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent W atoms.
DOI: 10.17188/1675689
title: Materials Data on La3(Al2Si3)2 by Materials Project

description: La3(Al2Si3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. In the second La site, La is bonded to six equivalent Si atoms to form distorted LaSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent LaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All La–Si bond lengths are 3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.52 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent LaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.52 Å) and one longer (2.54 Å) Al–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to three equivalent La and four Al atoms to form a mixture of distorted corner and edge-sharing SiLa3Al4 pentagonal bipyramids. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four Al atoms.