cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286362
title: Materials Data on TeH9SN2O5F3 by Materials Project

description: (NH4)2HTeSO5F3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two HTeSO5F3 clusters. In one of the HTeSO5F3 clusters, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. Te4+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In one of the HTeSO5F3 clusters, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.98–2.03 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1286363
title: Materials Data on AgH2C2N3O by Materials Project

description: AgC2N3H2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgC2N3H2O sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Ag–N bond distances ranging from 2.14–2.78 Å. The Ag–O bond length is 2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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. O2- is bonded in a single-bond geometry to one Ag1+ and one C4+ atom.
DOI: 10.17188/1286364
title: Materials Data on H24PdC8(NCl2)2 by Materials Project

description: PdCl4(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two ac1l8io8 molecules and four tetramethylammonium molecules.
DOI: 10.17188/1286365
title: Materials Data on CuH16(IO8)2 by Materials Project

description: CuH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.39 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fifth 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 sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth 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 eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Cu and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two H and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.03 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to one Cu and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1286366
title: Materials Data on H5C8NO2 by Materials Project

description: C8H5NO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules, sixteen methane molecules, and four n-formylformamide molecules.
DOI: 10.17188/1286368
title: Materials Data on H2S2O7 by Materials Project

description: H2S2O7 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four disulfuric acid molecules, four hydrogen peroxide molecules, four sulfino hydrogen sulfite molecules, and four H2S2O7 clusters. In each H2S2O7 cluster, there are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1286369
title: Materials Data on ZnP2H15C5NO9 by Materials Project

description: ZnP2H3O8C3NH8CH3CHO crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four dimethyl ether molecules, four trimethylazanium molecules, and one ZnP2H3O8 framework. In the ZnP2H3O8 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1286370
title: Materials Data on BaTiS3 by Materials Project

description: BaTiS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent TiS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.41 Å) and six longer (3.53 Å) Ba–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1286372
title: Materials Data on Be4Si2H2O9 by Materials Project

description: Be4Si2H2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two 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 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Be2+ and one H1+ atom.
DOI: 10.17188/1286376
title: Materials Data on SrH6C2S2N2O3 by Materials Project

description: SrC2N2H6S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SrC2N2H6S2O3 ribbons oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.77 Å. There are a spread of Sr–O bond distances ranging from 2.50–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and 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 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1286377
title: Materials Data on ErP4HO12 by Materials Project

description: ErP4HO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.24–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ErO7 pentagonal bipyramid and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one P5+ atom.
DOI: 10.17188/1286378
title: Materials Data on BiH3Ru3(CO)9 by Materials Project

description: (RuH)3Bi(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bismuth molecules, eighteen formaldehyde molecules, and two RuH clusters. In each RuH cluster, there are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Ru–H bond length. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. Both Ru–H bond lengths are 1.81 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Ru–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru+2.67+ atoms.
DOI: 10.17188/1286379
title: Materials Data on LaH16C2N11O17 by Materials Project

description: LaN5H4O17(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four LaN5H4O17 clusters. In each LaN5H4O17 cluster, La3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.81 Å. There are three inequivalent N+0.64+ sites. In the first N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N+0.64+ site, N+0.64+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are two 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 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+0.64+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N+0.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N+0.64+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.64+ atom.
DOI: 10.17188/1286380
title: Materials Data on PH6SN3 by Materials Project

description: PN3H6S is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PN3H6S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N3- and one S2- atom. There is two shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. The P–S bond length is 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.