cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270284
title: Materials Data on IClOF by Materials Project

description: OIClF crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OIClF ribbons oriented in the (1, 0, 0) direction. there are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.44 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two O and two F atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) I–F bond length. In the second I site, I is bonded in a square co-planar geometry to two O and two Cl atoms. Both I–Cl bond lengths are 2.38 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1270285
title: Materials Data on K5Au(IO)2 by Materials Project

description: K5Au(OI)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.80 Å. There are a spread of K–I bond distances ranging from 3.58–3.87 Å. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) K–O bond lengths. There are two shorter (3.60 Å) and two longer (3.74 Å) K–I bond lengths. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.82 Å. All K–I bond lengths are 3.66 Å. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. O2- is bonded to five K1+ and one Au1+ atom to form corner-sharing OK5Au octahedra. The corner-sharing octahedra tilt angles range from 0–12°. I1- is bonded in a 10-coordinate geometry to ten K1+ atoms.
DOI: 10.17188/1270286
title: Materials Data on Nd4Ga2S5O4 by Materials Project

description: Nd4Ga2S5O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The Nd–S bond length is 3.12 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.40 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.43 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.93 Å) and one longer (3.10 Å) Nd–S bond lengths. There are a spread of Nd–O bond distances ranging from 2.31–2.35 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two S2- and four O2- atoms. There are one shorter (3.06 Å) and one longer (3.15 Å) Nd–S bond lengths. There are a spread of Nd–O bond distances ranging from 2.33–2.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Nd3+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ga3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1270287
title: Materials Data on Na2Pd(NO2)4 by Materials Project

description: (Na(NO2)2)2Pd crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four palladium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. There are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N3+ site, N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one N3+ atom.
DOI: 10.17188/1270288
title: Materials Data on Ho2O3 by Materials Project

description: Ho2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–O bond distances ranging from 2.19–2.46 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.73 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one OHo6 octahedra, corners with five equivalent OHo5 square pyramids, corners with four OHo4 tetrahedra, corners with three equivalent OHo4 trigonal pyramids, edges with two equivalent OHo6 octahedra, an edgeedge with one OHo5 square pyramid, and edges with two equivalent OHo4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded to six Ho3+ atoms to form OHo6 octahedra that share corners with six OHo4 tetrahedra, corners with two equivalent OHo4 trigonal pyramids, edges with two equivalent OHo6 octahedra, edges with four equivalent OHo5 square pyramids, and edges with six OHo4 tetrahedra. In the third O2- site, O2- is bonded to five Ho3+ atoms to form distorted OHo5 square pyramids that share corners with seven OHo4 tetrahedra, corners with two equivalent OHo4 trigonal pyramids, edges with two equivalent OHo6 octahedra, edges with two equivalent OHo5 square pyramids, edges with three OHo4 tetrahedra, and edges with three equivalent OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form distorted OHo4 trigonal pyramids that share a cornercorner with one OHo6 octahedra, corners with two equivalent OHo5 square pyramids, corners with nine OHo4 tetrahedra, corners with two equivalent OHo4 trigonal pyramids, edges with three equivalent OHo5 square pyramids, and edges with two equivalent OHo4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with two equivalent OHo6 octahedra, corners with two equivalent OHo5 square pyramids, corners with four OHo4 tetrahedra, corners with six equivalent OHo4 trigonal pyramids, an edgeedge with one OHo6 octahedra, edges with two equivalent OHo5 square pyramids, and an edgeedge with one OHo4 tetrahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.7302/8em1-ek90
title: Computed tomography voxel dataset for ummz:mammals:154693-Blarina brevicauda brevicauda-WholeBody
DOI: 10.17188/1270289
title: Materials Data on Tl2CuAsO4 by Materials Project

description: CuTl2AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.71 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–3.06 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–2.81 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+, two Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+, one Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one As5+ atom.
DOI: 10.17188/1270290
title: Materials Data on Nd5As2ClO10 by Materials Project

description: Nd5As2O10Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.58 Å. Both Nd–Cl bond lengths are 3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.35–2.55 Å. The Nd–Cl bond length is 3.48 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.55 Å) Nd–O bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form a mixture of distorted corner and edge-sharing ONd3As tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+, one As3+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.28 Å. Cl1- is bonded in a 10-coordinate geometry to six Nd3+ and four equivalent O2- atoms.
DOI: 10.17188/1270291
title: Materials Data on CrXeF6 (SG:14) 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: 10.17188/1270292
title: Materials Data on Nd(IO3)3 by Materials Project

description: Nd(IO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.83 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.77 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1270293
title: Materials Data on K4Ba(SiO3)3 by Materials Project

description: K4BaSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.32 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.94 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.84 Å. Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–39°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ba2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ba2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ba2+, and one Si4+ atom.
DOI: 10.17188/1270294
title: Materials Data on Ba5P3ClO12 by Materials Project

description: Ba5(PO4)3Cl crystallizes in the hexagonal P6_3/m 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 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.02 Å. Both Ba–Cl bond lengths are 3.28 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.
DOI: 10.17188/1270295
title: Materials Data on Zn2TeBr2O3 by Materials Project

description: Zn2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 square pyramids that share corners with two equivalent ZnBrO4 square pyramids and corners with three equivalent ZnBr2O2 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.22 Å. The Zn–Br bond length is 2.53 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Br1- atoms to form distorted corner-sharing ZnBr2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.37 Å) and one longer (2.45 Å) Zn–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.
DOI: 10.17188/1270296
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first 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 1.61–1.63 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270297
title: Materials Data on H10C3S3N by Materials Project

description: C3NH10S3 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two C3NH10S3 clusters. there are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C+0.33- site, C+0.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to three C+0.33- and one H1+ atom. The N–H bond length is 1.09 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one S2- atom. The H–S bond length is 2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.05 Å) and one longer (2.13 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.