cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664814
title: Materials Data on U(WC)4 by Materials Project

description: UW4C4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.49 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All U–C bond lengths are 2.53 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to four C4- atoms to form corner-sharing WC4 trigonal pyramids. There are one shorter (2.09 Å) and three longer (2.11 Å) W–C bond lengths. In the second W3+ site, W3+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of W–C bond distances ranging from 2.13–2.16 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of edge, face, and corner-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second C4- site, C4- is bonded to two equivalent U4+ and four W3+ atoms to form a mixture of edge, face, and corner-sharing CU2W4 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.17188/1664815
title: Materials Data on ErCu4Au by Materials Project

description: ErAuCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Er–Au bond lengths are 3.07 Å. All Er–Cu bond lengths are 2.94 Å. Au is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.94 Å. Cu is bonded to three equivalent Er, three equivalent Au, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuEr3Cu6Au3 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1664816
title: Materials Data on CrPO5 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: 10.17188/1664817
title: Materials Data on FeSeO4 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: 10.17188/1664818
title: Materials Data on Li2MnCo3O8 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: 10.17188/1664819
title: Materials Data on K3YbB2(PO7)2 by Materials Project

description: K3YbB2(PO7)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.79 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. All Yb–O bond lengths are 2.28 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1664820
title: Materials Data on SmB4Rh7 by Materials Project

description: SmRh7B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve Rh, and six B atoms. Both Sm–Sm bond lengths are 2.92 Å. There are a spread of Sm–Rh bond distances ranging from 3.13–3.20 Å. There are four shorter (3.21 Å) and two longer (3.22 Å) Sm–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a square co-planar geometry to four equivalent Rh and four equivalent B atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Rh–Rh bond lengths. All Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Rh–B bond lengths are 2.17 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Sm, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.12 Å. All Rh–B bond lengths are 2.17 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Sm, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.08 Å. All Rh–B bond lengths are 2.17 Å. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to fourteen Rh atoms. Both Rh–Rh bond lengths are 2.92 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Sm and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Sm and six Rh atoms.
DOI: 10.17188/1664821
title: Materials Data on LaCoGe2 by Materials Project

description: LaCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to five equivalent Co and ten Ge atoms. There are four shorter (3.32 Å) and one longer (3.42 Å) La–Co bond lengths. There are a spread of La–Ge bond distances ranging from 3.19–3.35 Å. Co is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Co atoms.
DOI: 10.17188/1664822
title: Materials Data on SbH2C(O2F3)2 by Materials Project

description: CSbH2(OF3)2O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and eight CSbH2(OF3)2 clusters. In each CSbH2(OF3)2 cluster, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 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 0.99 Å. In the second H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.06 Å. The H–F bond length is 1.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one C and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one C and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one H atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1664823
title: Materials Data on CsSm2Ti2NbO10 by Materials Project

description: CsSm2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–3.05 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.36 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1664824
title: Materials Data on VO2 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: 10.17188/1664825
title: Materials Data on Ho4CdPd by Materials Project

description: Ho4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Ho–Pd bond lengths are 2.86 Å. All Ho–Cd bond lengths are 3.38 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Ho–Pd bond lengths are 2.85 Å. Both Ho–Cd bond lengths are 3.51 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Ho–Pd bond lengths are 3.53 Å. Both Ho–Cd bond lengths are 3.25 Å. Pd is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1664826
title: Materials Data on Yb4(GeO5)3 by Materials Project

description: Yb4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.89 Å) and four longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Yb and two Ge atoms. In the second O site, O is bonded to two equivalent Yb and two equivalent Ge atoms to form distorted corner-sharing OYb2Ge2 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Yb and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Yb and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Yb and one Ge atom.
DOI: 10.17188/1664828
title: Materials Data on FeSe3O8 by Materials Project

description: FeSe3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.83 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+4.67+ atom.
DOI: 10.17188/1664829
title: Materials Data on K3BiI6 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: 10.17188/1664830
title: Materials Data on Nd8Sb14Rh17 by Materials Project

description: Nd8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.06–3.72 Å. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.51–3.62 Å. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sb bond lengths. In the third Nd site, Nd is bonded in a 10-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.17–3.66 Å. There are four shorter (3.38 Å) and two longer (3.44 Å) Nd–Sb bond lengths. In the fourth Nd site, Nd is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Nd–Rh bond distances ranging from 3.19–3.65 Å. There are a spread of Nd–Sb bond distances ranging from 3.25–3.86 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Nd, three Rh, and four Sb atoms. There are one shorter (2.88 Å) and two longer (2.95 Å) Rh–Rh bond lengths. There are two shorter (2.67 Å) and two longer (2.70 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Nd, one Rh, and four Sb atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Rh–Sb bond lengths. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.69 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Nd and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.62–2.67 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Nd, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.58–2.70 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Nd and five Sb atoms. There are four shorter (2.67 Å) and one longer (2.75 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Nd and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Nd and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Nd and five Rh atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Nd and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms.
DOI: 10.17188/1664831
title: Materials Data on Hf9SiMo4 by Materials Project

description: Hf9Mo4Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 2.89–3.13 Å. The Hf–Si bond length is 2.71 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.91 Å. The Hf–Si bond length is 3.05 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Si is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1664832
title: Materials Data on MgHg2(BrO)6 by Materials Project

description: MgHg2(O3Br2)2(Br)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrobromic acid molecules and four MgHg2(O3Br2)2 ribbons oriented in the (0, 1, 0) direction. In each MgHg2(O3Br2)2 ribbon, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.22 Å. Hg2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.21 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Hg2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br1+ atom. The O–Br bond length is 1.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Hg2+ atoms. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1664833
title: Materials Data on Mg2Fe2(SiO4)3 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: 10.17188/1664834
title: Materials Data on Na2HSNO3 by Materials Project

description: Na2NHSO3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent SNO3 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one SNO3 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.58 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with three equivalent NaO5 trigonal bipyramids and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one S2- atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S2- atom to form a mixture of distorted edge and corner-sharing ONa3S trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S2- atom.