cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274540
title: Materials Data on In5Se5Cl by Materials Project

description: In5Se5Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) In–Se bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to five Se2- and three equivalent Cl1- atoms. There are a spread of In–Se bond distances ranging from 3.39–3.54 Å. There are two shorter (3.18 Å) and one longer (3.36 Å) In–Cl bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Cl1- atoms to form edge-sharing InSe4Cl2 octahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. Both In–Cl bond lengths are 2.98 Å. In the fifth In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.85 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 4-coordinate geometry to five In+2.20+ atoms.
DOI: 10.17188/1274541
title: Materials Data on KHgC2IN2 by Materials Project

description: KHgC2N2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six equivalent N3- and two equivalent I1- atoms. There are four shorter (3.02 Å) and two longer (3.40 Å) K–N bond lengths. Both K–I bond lengths are 3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent C2+ and four equivalent I1- atoms. Both Hg–C bond lengths are 2.06 Å. All Hg–I bond lengths are 3.45 Å. C2+ is bonded in a linear geometry to one Hg2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. I1- is bonded to two equivalent K1+ and four equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing IK2Hg4 pentagonal pyramids.
DOI: 10.17188/1274542
title: Materials Data on CsErTa6Cl18 by Materials Project

description: CsErTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.90 Å) and six longer (3.92 Å) Cs–Cl bond lengths. Er is bonded to six equivalent Cl atoms to form ErCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Er–Cl bond lengths are 2.66 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one ErCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–Cl bond distances ranging from 2.46–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs, one Er, and one Ta atom.
DOI: 10.17188/1274544
title: Materials Data on Bi by Materials Project

description: Bi is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Bi is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Bi–Bi bond lengths are 3.45 Å.
DOI: 10.17188/1274545
title: Materials Data on KCuPSe3 by Materials Project

description: KCuPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.85 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.62 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.53 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cu1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Cu1+, and one P4+ atom.
DOI: 10.17188/1274546
title: Materials Data on SnHg6(P2Cl3)2 by Materials Project

description: Hg6Sn(P2Cl3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg+1.33+ sites. In the first Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.85–3.33 Å. In the second Hg+1.33+ site, Hg+1.33+ is bonded to two P1- and four Cl1- atoms to form HgP2Cl4 octahedra that share corners with eight HgP2Cl4 octahedra, corners with two PHg3P tetrahedra, and edges with four equivalent HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. Both Hg–P bond lengths are 2.50 Å. There are a spread of Hg–Cl bond distances ranging from 2.93–3.35 Å. Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.64 Å) and three longer (3.20 Å) Sn–Cl bond lengths. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.20 Å. In the second P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 69°. The P–P bond length is 2.21 Å. In the third P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth P1- site, P1- is bonded to three equivalent Hg+1.33+ and one P1- atom to form PHg3P tetrahedra that share corners with three equivalent HgP2Cl4 octahedra and corners with three equivalent PHg3P tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg+1.33+ and one Sn2+ atom.
DOI: 10.17188/1274547
title: Materials Data on Cs3W2Cl9 by Materials Project

description: Cs3W2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent WCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.68–3.96 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent WCl6 octahedra. There are six shorter (3.65 Å) and six longer (3.78 Å) Cs–Cl bond lengths. W3+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one WCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.50 Å) W–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent W3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one W3+ atom.
DOI: 10.17188/1274548
title: Materials Data on Nb2Br5 by Materials Project

description: Nb2Br5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Nb2Br5 ribbons oriented in the (0, 0, 1) direction. Nb+2.50+ is bonded to six Br1- atoms to form a mixture of edge, face, and corner-sharing NbBr6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Nb–Br bond distances ranging from 2.66–2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1274550
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1274551
title: Materials Data on CsFeI4 by Materials Project

description: CsFeI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.10–4.64 Å. Fe3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.54–2.58 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Fe3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Fe3+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.
DOI: 10.17188/1274552
title: Materials Data on Mg8BRh4 by Materials Project

description: Mg8Rh4B crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Rh atoms. There are two shorter (2.73 Å) and two longer (3.01 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded to six equivalent Rh and two equivalent B atoms to form face-sharing MgB2Rh6 hexagonal bipyramids. All Mg–Rh bond lengths are 2.75 Å. Both Mg–B bond lengths are 2.65 Å. Rh is bonded in a 10-coordinate geometry to nine Mg and one B atom. The Rh–B bond length is 2.03 Å. B is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Rh atoms.
DOI: 10.17188/1274553
title: Materials Data on Sc44Os7 by Materials Project

description: Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Os atoms. There are two shorter (3.30 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.15 Å) Sc–Os bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Os atoms. There are a spread of Sc–Sc bond distances ranging from 3.28–3.71 Å. Both Sc–Os bond lengths are 3.42 Å. In the eighth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent OsSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.24 Å) and three longer (3.49 Å) Sc–Sc bond lengths. In the ninth Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.22 Å. All Sc–Os bond lengths are 2.95 Å. In the tenth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Os atom. The Sc–Sc bond length is 3.48 Å. The Sc–Os bond length is 2.77 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Os atoms. Both Sc–Os bond lengths are 3.27 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Os site, Os is bonded to twelve Sc atoms to form a mixture of face and corner-sharing OsSc12 cuboctahedra. In the third Os site, Os is bonded to twelve Sc atoms to form OsSc12 cuboctahedra that share corners with six OsSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra.
DOI: 10.17188/1274554
title: Materials Data on Tb2B2C3 by Materials Project

description: Tb2B2C3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Tb2B2C3 sheets oriented in the (0, 1, 0) direction. Tb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.56 Å. B3+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.54 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to four equivalent Tb3+, one B3+, and one C4- atom. The C–C bond length is 1.34 Å. In the second C4- site, C4- is bonded in a linear geometry to two equivalent C4- atoms.
DOI: 10.17188/1274555
title: Materials Data on La3(SiPd)4 by Materials Project

description: La3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La+2.67+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six La+2.67+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1274556
title: Materials Data on Rb4TmI6 by Materials Project

description: Rb4TmI6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent I atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.02 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent I atoms. All Rb–I bond lengths are 3.66 Å. Tm is bonded in an octahedral geometry to six equivalent I atoms. All Tm–I bond lengths are 3.08 Å. I is bonded to five Rb and one Tm atom to form a mixture of distorted face, edge, and corner-sharing IRb5Tm octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1274557
title: Materials Data on CsHg5Cl11 by Materials Project

description: CsHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsHg5Cl11 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.17 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Hg2+ atoms to form corner-sharing ClCs2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1274574
title: Materials Data on SnS2 by Materials Project

description: SnS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sn4+ is bonded to four equivalent S2- atoms to form corner-sharing SnS4 tetrahedra. All Sn–S bond lengths are 2.43 Å. S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1274575
title: Materials Data on NaLiICl by Materials Project

description: NaLiICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form NaI2Cl4 octahedra that share corners with six equivalent NaI2Cl4 octahedra, edges with four equivalent NaI2Cl4 octahedra, and edges with eight equivalent LiI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–I bond lengths are 3.11 Å. All Na–Cl bond lengths are 2.89 Å. Li1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form LiI4Cl2 octahedra that share corners with six equivalent LiI4Cl2 octahedra, edges with four equivalent LiI4Cl2 octahedra, and edges with eight equivalent NaI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 2.89 Å. Both Li–Cl bond lengths are 3.11 Å. I1- is bonded to two equivalent Na1+ and four equivalent Li1+ atoms to form INa2Li4 octahedra that share corners with six equivalent INa2Li4 octahedra, edges with four equivalent INa2Li4 octahedra, and edges with eight equivalent ClNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Na1+ and two equivalent Li1+ atoms to form ClNa4Li2 octahedra that share corners with six equivalent ClNa4Li2 octahedra, edges with four equivalent ClNa4Li2 octahedra, and edges with eight equivalent INa2Li4 octahedra. The corner-sharing octahedral tilt angles are 0°.