cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281460
title: Materials Data on HoNi2B2C by Materials Project

description: HoNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ho–C bond lengths are 2.50 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CHo4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Ho3+ and two equivalent B3- atoms to form distorted CHo4B2 octahedra that share corners with four equivalent CHo4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CHo4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281461
title: Materials Data on BaYAgSe3 by Materials Project

description: BaYAgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.65 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.93 Å) and four longer (2.95 Å) Y–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Y2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281463
title: Materials Data on SnSe2 by Materials Project

description: SnSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SnSe2 sheet oriented in the (0, 0, 1) direction. Sn4+ is bonded to six equivalent Se2- atoms to form edge-sharing SnSe6 octahedra. All Sn–Se bond lengths are 2.75 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1281464
title: Materials Data on K2Ta2(OF2)3 by Materials Project

description: K2Ta2O3F6 crystallizes in the orthorhombic Pnma 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.99 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. There is two shorter (1.92 Å) and one longer (1.93 Å) Ta–O bond length. There are one shorter (2.00 Å) and two longer (2.01 Å) Ta–F bond lengths. In the second Ta5+ site, Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–O bond lengths are 1.93 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) Ta–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ta5+ atom.
DOI: 10.17188/1281465
title: Materials Data on KZn4(BO3)3 by Materials Project

description: KZn4B3O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom.
DOI: 10.17188/1281466
title: Materials Data on Ba2ErNbO6 by Materials Project

description: Ba2ErNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.01 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.23 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Nb5+ atom.
DOI: 10.17188/1281467
title: Materials Data on Cs2LiGaF6 by Materials Project

description: Cs2LiGaF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent LiF6 octahedra, corners with three equivalent GaF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with three equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Cs–F bond distances ranging from 3.20–3.37 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent GaF6 octahedra. All Li–F bond lengths are 2.07 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Ga–F bond lengths are 1.93 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+, one Li1+, and one Ga3+ atom.
DOI: 10.17188/1281468
title: Materials Data on Y2Be2SiO7 by Materials Project

description: Be2Y2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Be tetrahedra. In the third O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Be2 tetrahedra.
DOI: 10.17188/1281469
title: Materials Data on EuAg by Materials Project

description: AgEu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to seven equivalent Ag atoms. There are a spread of Eu–Ag bond distances ranging from 3.26–3.35 Å. Ag is bonded in a 9-coordinate geometry to seven equivalent Eu and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.93 Å.
DOI: 10.17188/1281470
title: Materials Data on UTe2 by Materials Project

description: UTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.24 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent U4+ atoms. In the second Te2- site, Te2- is bonded to four equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeU4 trigonal pyramids.
DOI: 10.17188/1281471
title: Materials Data on BaNaBO3 by Materials Project

description: NaBaBO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are two shorter (2.42 Å) and four longer (2.52 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.39 Å) and two longer (2.60 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three equivalent Ba2+, and one B3+ atom.
DOI: 10.17188/1281472
title: Materials Data on BaTi(SiO3)3 by Materials Project

description: BaTiSi3O9 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ti–O bond lengths are 1.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1281473
title: Materials Data on NaSr3IrO6 by Materials Project

description: NaSr3IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. Ir5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.02 Å. O2- is bonded to one Na1+, four equivalent Sr2+, and one Ir5+ atom to form a mixture of distorted corner, edge, and face-sharing ONaSr4Ir octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1281476
title: Materials Data on CaBPO5 by Materials Project

description: CaBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.53 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one P5+ atom.
DOI: 10.17188/1281477
title: Materials Data on Sr5P3O12F by Materials Project

description: Sr5(PO4)3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.52–2.80 Å. The Sr–F bond length is 2.44 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1281478
title: Materials Data on Tl2S by Materials Project

description: Tl2S is trigonal omega-like structured and crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three Tl2S sheets oriented in the (0, 0, 1) direction. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.03 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.93–3.04 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.02 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the second S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the third S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fourth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra. In the fifth S2- site, S2- is bonded to six Tl1+ atoms to form edge-sharing STl6 octahedra.
DOI: 10.17188/1281479
title: Materials Data on Sm4Si2S3O7 by Materials Project

description: Sm4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.90 Å) and two longer (2.93 Å) Sm–S bond lengths. There are four shorter (2.46 Å) and two longer (2.59 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Sm–S bond lengths. There are one shorter (2.36 Å) and two longer (2.49 Å) Sm–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SSm4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Sm3+ atoms. In the second S2- site, S2- is bonded to four equivalent Sm3+ and two equivalent O2- atoms to form distorted SSm4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.19 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom.
DOI: 10.17188/1281480
title: Materials Data on La4C5Cl2 by Materials Project

description: La4C5Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three equivalent CLa5C octahedra, edges with two equivalent LaC5Cl3 hexagonal bipyramids, and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–105°. There are a spread of La–C bond distances ranging from 2.47–2.76 Å. There are two shorter (3.02 Å) and one longer (3.14 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.82 Å. Both La–Cl bond lengths are 3.00 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.88 Å. The La–Cl bond length is 3.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.75 Å. There are two shorter (3.03 Å) and one longer (3.16 Å) La–Cl bond lengths. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.32 Å. In the second C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with three equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.32 Å. In the third C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. In the fourth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.
DOI: 10.17188/1281483
title: Materials Data on C by Materials Project

description: C is Copper structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of four fullerene molecules. there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.46 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms.
DOI: 10.17188/1281484
title: Materials Data on SNClO by Materials Project

description: NSOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.03 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.42 Å. The S–Cl bond length is 2.04 Å. In the third S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2- atom.