cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680137
title: Materials Data on Na2GeTeO6 by Materials Project

description: Na2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 distorted NaO6 octahedra that share corners with three equivalent GeO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are three shorter (2.32 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent GeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are three shorter (2.31 Å) and three longer (2.57 Å) Na–O bond lengths. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There is three shorter (1.92 Å) and three longer (1.96 Å) Ge–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent GeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ge4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ge4+, and one Te6+ atom.
DOI: 10.17188/1680138
title: Materials Data on SiO2 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: 10.17188/1680139
title: Materials Data on Er5(Ge5Rh2)2 by Materials Project

description: Er5Rh4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Er–Rh bond lengths are 3.22 Å. There are eight shorter (2.98 Å) and four longer (3.35 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to four equivalent Rh and eight Ge atoms to form distorted face-sharing ErGe8Rh4 cuboctahedra. All Er–Rh bond lengths are 3.10 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to four equivalent Rh and ten Ge atoms. All Er–Rh bond lengths are 3.34 Å. There are a spread of Er–Ge bond distances ranging from 3.21–3.32 Å. Rh is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Er, two equivalent Rh, and three Ge atoms. There are one shorter (2.56 Å) and two longer (3.02 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Rh, and four Ge atoms. Both Ge–Ge bond lengths are 2.94 Å.
DOI: 10.17188/1680140
title: Materials Data on DyCuTe2 by Materials Project

description: DyCuTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra, edges with six equivalent DyTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.04 Å) and three longer (3.14 Å) Dy–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent DyTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three equivalent DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are one shorter (2.61 Å) and three longer (2.62 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing TeDy3Cu3 octahedra.
DOI: 10.17188/1680141
title: Materials Data on Sm(Ni2B)6 by Materials Project

description: Sm(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sm2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.28 Å. There are seven inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms.
DOI: 10.17188/1680142
title: Materials Data on YZrAu2 by Materials Project

description: YZrAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YZrAu2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.76 Å. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.74 Å. Au is bonded in a linear geometry to one Y and one Zr atom.
DOI: 10.17188/1680143
title: Materials Data on URu2Rh by Materials Project

description: URu2Rh is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to eight equivalent Ru and four equivalent Rh atoms to form URu8Rh4 cuboctahedra that share corners with twelve equivalent URu8Rh4 cuboctahedra, edges with eight equivalent RhU4Ru8 cuboctahedra, edges with sixteen equivalent RuU4Ru4Rh4 cuboctahedra, faces with four equivalent RhU4Ru8 cuboctahedra, faces with six equivalent URu8Rh4 cuboctahedra, and faces with eight equivalent RuU4Ru4Rh4 cuboctahedra. All U–Ru bond lengths are 2.82 Å. All U–Rh bond lengths are 2.86 Å. Ru is bonded to four equivalent U, four equivalent Ru, and four equivalent Rh atoms to form distorted RuU4Ru4Rh4 cuboctahedra that share corners with twelve equivalent RuU4Ru4Rh4 cuboctahedra, edges with eight equivalent URu8Rh4 cuboctahedra, edges with eight equivalent RuU4Ru4Rh4 cuboctahedra, edges with eight equivalent RhU4Ru8 cuboctahedra, faces with four equivalent URu8Rh4 cuboctahedra, faces with four equivalent RhU4Ru8 cuboctahedra, and faces with ten equivalent RuU4Ru4Rh4 cuboctahedra. All Ru–Ru bond lengths are 2.86 Å. All Ru–Rh bond lengths are 2.82 Å. Rh is bonded to four equivalent U and eight equivalent Ru atoms to form RhU4Ru8 cuboctahedra that share corners with twelve equivalent RhU4Ru8 cuboctahedra, edges with eight equivalent URu8Rh4 cuboctahedra, edges with sixteen equivalent RuU4Ru4Rh4 cuboctahedra, faces with four equivalent URu8Rh4 cuboctahedra, faces with six equivalent RhU4Ru8 cuboctahedra, and faces with eight equivalent RuU4Ru4Rh4 cuboctahedra.
DOI: 10.17188/1680144
title: Materials Data on VBiO2 by Materials Project

description: BiVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All V–O bond lengths are 2.19 Å. Bi1+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent V3+ and three equivalent Bi1+ atoms.
DOI: 10.17188/1680145
title: Materials Data on Tm6FeBi2 by Materials Project

description: Tm6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Tm–Fe bond lengths are 2.80 Å. Both Tm–Bi bond lengths are 3.25 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Tm–Fe bond length is 3.19 Å. All Tm–Bi bond lengths are 3.29 Å. Fe is bonded in a 9-coordinate geometry to nine Tm atoms. Bi is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1680146
title: Materials Data on Ni(ClO)2 by Materials Project

description: Ni(OCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(OCl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded to two equivalent O and four Cl atoms to form distorted edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 1.78 Å. There are two shorter (2.31 Å) and two longer (2.38 Å) Ni–Cl bond lengths. O is bonded in a single-bond geometry to one Ni atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.
DOI: 10.17188/1680147
title: Materials Data on FeCu6(SnS4)2 by Materials Project

description: FeCu6(SnS4)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. All Fe–S bond lengths are 2.41 Å. There are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.50 Å) Cu–S bond lengths. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with four SnS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–S bond lengths. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.48 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu+1.17+ and one Sn3+ atom to form corner-sharing SCu3Sn tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+, three Cu+1.17+, and one Sn3+ atom.
DOI: 10.17188/1680148
title: Materials Data on TbInGe2O7 by Materials Project

description: InTbGe2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six GeO4 tetrahedra and edges with three equivalent InO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.25–2.43 Å. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with six GeO4 tetrahedra and edges with three equivalent TbO6 pentagonal pyramids. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent TbO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one In3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Tb3+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1680149
title: Materials Data on Th2Co7 by Materials Project

description: Th2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.86–3.27 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.28 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Th and six equivalent Co atoms to form CoTh6Co6 cuboctahedra that share corners with twelve equivalent CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with eighteen equivalent CoTh5Co7 cuboctahedra. All Co–Co bond lengths are 2.60 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.87 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th and nine Co atoms. There are three shorter (2.45 Å) and three longer (2.49 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.49 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. In the sixth Co site, Co is bonded to four Th and eight Co atoms to form a mixture of edge, face, and corner-sharing CoTh4Co8 cuboctahedra. In the seventh Co site, Co is bonded to five Th and seven Co atoms to form distorted CoTh5Co7 cuboctahedra that share corners with seventeen CoTh6Co6 cuboctahedra, edges with eight CoTh4Co8 cuboctahedra, and faces with fourteen CoTh6Co6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Co–Co bond lengths.
DOI: 10.17188/1680150
title: Materials Data on Ca(BO5)2 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: 10.17188/1680151
title: Materials Data on Rb3AuBr6 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: 10.17188/1680152
title: Materials Data on La3AlZnS7 by Materials Project

description: La3ZnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.31 Å. Zn2+ is bonded to six equivalent S2- atoms to form face-sharing ZnS6 octahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Zn–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom.
DOI: 10.17188/1680153
title: Materials Data on H3C3N5 by Materials Project

description: C3N5H3 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3N5H3 clusters. there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.