cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748533
title: Materials Data on Ba3LaTa3O12 by Materials Project

description: Ba3LaTa3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four TaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.98 Å) La–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TaO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.88 Å) and three longer (2.21 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.93 Å) and three longer (2.15 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (1.98 Å) and three longer (2.06 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one La3+, and one Ta5+ atom.
DOI: 10.17188/1748534
title: Materials Data on CsYC4O9 by Materials Project

description: CsYC4O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.49 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one C+3.50+ atom.
DOI: 10.17188/1748535
title: Materials Data on AgW2(Br3O)2 by Materials Project

description: W2Ag(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W2Ag(OBr3)2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and an edgeedge with one AgBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.55–2.70 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form distorted WBr4O2 octahedra that share corners with two equivalent WBr4O2 octahedra, an edgeedge with one WBr4O2 octahedra, and edges with two equivalent AgBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Ag1+ is bonded to six Br1- atoms to form distorted AgBr6 pentagonal pyramids that share edges with three WBr4O2 octahedra and edges with two equivalent AgBr6 pentagonal pyramids. There are a spread of Ag–Br bond distances ranging from 2.84–3.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one W+4.50+ and one Ag1+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1748536
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1748537
title: Materials Data on Mg2InPb by Materials Project

description: Mg2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2InPb ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one In and one Pb atom. The Mg–In bond length is 2.93 Å. The Mg–Pb bond length is 2.86 Å. In is bonded in a linear geometry to two equivalent Mg atoms. Pb is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1748538
title: Materials Data on Li2Zn2W2O9 by Materials Project

description: Li2Zn2W2O9 is Ilmenite-derived structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with three equivalent ZnO6 octahedra, edges with three equivalent LiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.13 Å) and three longer (2.28 Å) Li–O bond lengths. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.83 Å) and three longer (2.15 Å) W–O bond length. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent ZnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are three shorter (2.06 Å) and three longer (2.27 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W6+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one W6+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLi2ZnW trigonal pyramids.
DOI: 10.17188/1748539
title: Materials Data on Mg2Al3MoS8 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: 10.17188/1748540
title: Materials Data on Zr2S by Materials Project

description: Zr2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. There are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1748541
title: Materials Data on LaZn2Cd by Materials Project

description: LaCdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaCdZn2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Zn atoms. Both La–Zn bond lengths are 3.01 Å. Cd is bonded in a linear geometry to two equivalent Zn atoms. Both Cd–Zn bond lengths are 2.85 Å. Zn is bonded in a linear geometry to one La and one Cd atom.
DOI: 10.17188/1748542
title: Materials Data on ThMgRh2 by Materials Project

description: MgThRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.94 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Th–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Th atoms.
DOI: 10.17188/1748543
title: Materials Data on CeMg(NiH)4 by Materials Project

description: MgCe(NiH)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms. All Mg–Ce bond lengths are 3.24 Å. All Mg–Ni bond lengths are 3.08 Å. Ce is bonded to four equivalent Mg and four equivalent H atoms to form corner-sharing CeMg4H4 tetrahedra. All Ce–H bond lengths are 2.12 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Mg and three equivalent H atoms. All Ni–H bond lengths are 1.70 Å. H is bonded to one Ce and three equivalent Ni atoms to form a mixture of edge and corner-sharing HCeNi3 tetrahedra.
DOI: 10.17188/1748544
title: Materials Data on CdSiN2 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: 10.17188/1748546
title: Materials Data on Na3Li3Co2F12 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: 10.17188/1748548
title: Materials Data on BaCdO3 by Materials Project

description: BaCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CdO6 octahedra. All Ba–O bond lengths are 3.04 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.15 Å. O is bonded to four equivalent Ba and two equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1748549
title: Materials Data on Rb2FeCl5O by Materials Project

description: Rb2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.91 Å. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.98 Å. There are a spread of Fe–Cl bond distances ranging from 2.31–2.68 Å. O is bonded in a single-bond geometry to one Fe and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 6-coordinate geometry to four equivalent Rb, one Fe, and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom.
DOI: 10.17188/1748550
title: Materials Data on Tb2Si4Mo3 by Materials Project

description: Tb2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded to seven Si4- atoms to form distorted TbSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent TbSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent TbSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Tb–Si bond distances ranging from 2.82–3.05 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent TbSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent TbSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.66–2.71 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent TbSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent TbSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent TbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.65 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1748551
title: Materials Data on CuP4(RuO7)2 by Materials Project

description: CuP4(RuO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.13 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ru+3.50+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1748552
title: Materials Data on V3Cu2Sn(PO4)6 by Materials Project

description: V3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.00 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.99 Å) V–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.31 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.31 Å) Cu–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.08 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.
DOI: 10.17188/1748555
title: Materials Data on Sc2GaN3 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: 10.17188/1748556
title: Materials Data on Sn(Mo3Se4)2 by Materials Project

description: Sn(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. Sn4+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.88 Å) and six longer (3.22 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo2+ and one Sn4+ atom.
DOI: 10.17188/1748557
title: Materials Data on AlC3 by Materials Project

description: AlC3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to twelve equivalent C1- atoms to form a mixture of face and corner-sharing AlC12 cuboctahedra. All Al–C bond lengths are 2.27 Å. C1- is bonded in a square co-planar geometry to four equivalent Al3+ atoms.