cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264368
title: Materials Data on U8CrS17 by Materials Project

description: U8CrS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.89 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–2.97 Å. Cr3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.32 Å) and four longer (2.42 Å) Cr–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U+3.88+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3Cr tetrahedra, edges with two equivalent SU3Cr tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second S2- site, S2- is bonded to six U+3.88+ atoms to form SU6 octahedra that share corners with four equivalent SU3Cr tetrahedra and corners with four equivalent SU4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded to three U+3.88+ and one Cr3+ atom to form distorted SU3Cr tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3Cr tetrahedra, corners with three equivalent SU4 trigonal pyramids, edges with two equivalent SU3Cr tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.88+ and one Cr3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms.
DOI: 10.17188/1264370
title: Materials Data on MnH8(BrO2)2 by Materials Project

description: MnH8(O2Br)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese(ii) bromide tetrahydrate molecules. Mn2+ is bonded in an octahedral geometry to four O2- and two Br1- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Mn–Br bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1264371
title: Materials Data on Er3Ni2 by Materials Project

description: Er3Ni2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in an octahedral geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.90 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Er–Ni bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to five equivalent Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.55 Å.
DOI: 10.17188/1264372
title: Materials Data on Sm2Co7 by Materials Project

description: Sm2Co7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.16 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.90–3.25 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Sm and six equivalent Co atoms to form CoSm6Co6 cuboctahedra that share corners with twelve equivalent CoSm5Co7 cuboctahedra, edges with six equivalent CoSm6Co6 cuboctahedra, and faces with eighteen equivalent CoSm5Co7 cuboctahedra. All Co–Co bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four equivalent Sm and eight Co atoms to form CoSm4Co8 cuboctahedra that share corners with sixteen CoSm5Co7 cuboctahedra, edges with ten CoSm5Co7 cuboctahedra, and faces with ten CoSm4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Sm and seven Co atoms to form distorted CoSm5Co7 cuboctahedra that share corners with seventeen CoSm6Co6 cuboctahedra, edges with eight CoSm4Co8 cuboctahedra, and faces with fourteen CoSm6Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Co–Co bond lengths.
DOI: 10.17188/1264391
title: Materials Data on NaH2ClO5 by Materials Project

description: NaH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°.
DOI: 10.17188/1264392
title: Materials Data on Te7(OF5)6 by Materials Project

description: Te7(OF5)6 is Protactinium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Te7(OF5)6 cluster. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. The O–Te bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.86 Å. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1264393
title: Materials Data on NaH5SO4 by Materials Project

description: Na2H10SO8S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and four Na2H10SO8 ribbons oriented in the (1, 0, 0) direction. In each Na2H10SO8 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1264394
title: Materials Data on S5N4O3 by Materials Project

description: N4S5O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N4S5O3 clusters. there are four inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.67 Å) and one longer (1.83 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to one N4+ and three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. 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.
DOI: 10.17188/1264395
title: Materials Data on V2Hg2O7 by Materials Project

description: Hg2V2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.35 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with two equivalent HgO6 octahedra, edges with two equivalent HgO6 octahedra, and edges with four equivalent HgO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg2+ site, Hg2+ is bonded to seven O2- atoms to form distorted HgO7 pentagonal bipyramids that share edges with four equivalent HgO6 octahedra and edges with two equivalent HgO7 pentagonal bipyramids. There are a spread of Hg–O bond distances ranging from 2.27–2.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Hg2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Hg2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms.
DOI: 10.17188/1264397
title: Materials Data on CsCr5S8 by Materials Project

description: CsCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.71 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.34–2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.36–2.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids.
DOI: 10.17188/1264399
title: Materials Data on NCl3 by Materials Project

description: NCl3 is Ammonia-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve nitrogen trichloride molecules. N3+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All N–Cl bond lengths are 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N3+ atom.
DOI: 10.17188/1264400
title: Materials Data on Cs2Hg3I8 by Materials Project

description: Cs2Hg3I8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.41 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.75–3.03 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.94 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the fourth I1- site, I1- is bonded to three equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms.
DOI: 10.17188/1264401
title: Materials Data on ZnHg2H14C4N6O13 by Materials Project

description: Hg2ZnC4H12(NO2)6H2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Hg2ZnC4H12(NO2)6 ribbons oriented in the (0, 1, 0) direction. In each Hg2ZnC4H12(NO2)6 ribbon, Hg2+ is bonded in a 6-coordinate geometry to two C4+ and four O2- atoms. Both Hg–C bond lengths are 2.06 Å. There are a spread of Hg–O bond distances ranging from 2.73–3.02 Å. Zn2+ is bonded in an octahedral geometry to two equivalent N+1.67- and four O2- atoms. Both Zn–N bond lengths are 2.12 Å. There are two shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.16 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Hg2+ and one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N+1.67- site, N+1.67- is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.