cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264983
title: Materials Data on RbTm(PO3)4 by Materials Project

description: RbTm(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.43 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1264985
title: Materials Data on Sc7CoI12 by Materials Project

description: Sc7CoI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in an octahedral geometry to six equivalent I atoms. All Sc–I bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Co and five I atoms. The Sc–Co bond length is 2.43 Å. There are a spread of Sc–I bond distances ranging from 2.93–3.51 Å. Co is bonded in an octahedral geometry to six equivalent Sc atoms. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three equivalent Sc atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1264987
title: Materials Data on GdVO3 by Materials Project

description: GdVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.74 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are four shorter (2.03 Å) and two longer (2.08 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent V3+ atoms to form distorted corner-sharing OGd2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent V3+ atoms.
DOI: 10.17188/1264988
title: Materials Data on Te3Pt2 by Materials Project

description: Pt2Te3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six PtTe sheets oriented in the (0, 0, 1) direction and six PtTe2 sheets oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Pt–Te bond lengths are 2.64 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt3+ atoms. In each PtTe2 sheet, Pt3+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. There are three shorter (2.71 Å) and three longer (2.72 Å) Pt–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms.
DOI: 10.17188/1264989
title: Materials Data on Ta2NiSe7 by Materials Project

description: Ta2NiSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2NiSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent NiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.50–2.76 Å. Ni4+ is bonded to six Se2- atoms to form distorted NiSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent NiSe6 octahedra. There are a spread of Ni–Se bond distances ranging from 2.42–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Ni4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ni4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1264991
title: Materials Data on Al8C3N4 by Materials Project

description: Al8C3N4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted corner and edge-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.10 Å. The Al–N bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.98 Å) Al–N bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.97 Å. All Al–N bond lengths are 1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.90 Å) and one longer (2.23 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra and corners with nine NAl4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second N3- site, N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with nine NAl4 tetrahedra and corners with three equivalent CAl5 trigonal bipyramids.
DOI: 10.17188/1264992
title: Materials Data on P4Se3 by Materials Project

description: P4Se3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight tetraphosphorous triselenide molecules.
DOI: 10.17188/1264993
title: Materials Data on Cs2LiVO4 by Materials Project

description: Cs2LiVO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.20 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. All V–O bond lengths are 1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one V5+ atom.
DOI: 10.17188/1264994
title: Materials Data on Hg7Cl2O3 by Materials Project

description: Hg7O3Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Hg+1.14+ sites. In the first Hg+1.14+ site, Hg+1.14+ is bonded in a 1-coordinate geometry to one Hg+1.14+, two equivalent O2-, and two Cl1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.18 Å) and one longer (2.76 Å) Hg–O bond lengths. There are one shorter (3.28 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the second Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one Hg+1.14+, two O2-, and one Cl1- atom. There are one shorter (2.28 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.29 Å. In the third Hg+1.14+ site, Hg+1.14+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. In the fourth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.38 Å. The Hg–Cl bond length is 2.52 Å. In the fifth Hg+1.14+ site, Hg+1.14+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. Both Hg–Cl bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Hg+1.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.14+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg+1.14+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg+1.14+ atoms.
DOI: 10.17188/1264996
title: Materials Data on Ce2Fe12P7 by Materials Project

description: Ce2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.21 Å. All Ce–P bond lengths are 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.12 Å) Ce–Fe bond lengths. All Ce–P bond lengths are 2.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.28 Å. In the third Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1264997
title: Materials Data on TlCuPO4 by Materials Project

description: CuTlPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.07 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one P5+ atom.
DOI: 10.17188/1264998
title: Materials Data on TlCuAsO4 by Materials Project

description: CuTlAsO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.11 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one As5+ atom.
DOI: 10.17188/1264999
title: Materials Data on As2S3(NF6)2 by Materials Project

description: N2S3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2S3 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N2S3 cluster, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. The S–N bond length is 1.55 Å.
DOI: 10.17188/1265001
title: Materials Data on KS2O3 by Materials Project

description: KSO3S crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. There are four inequivalent S+2.50+ sites. In the first S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the fourth S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+2.50+ atom.
DOI: 10.17188/1265003
title: Materials Data on GdP2H9O10 by Materials Project

description: GdP2H9O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.46 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H+0.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom.
DOI: 10.17188/1265004
title: Materials Data on BaH2N2O5 by Materials Project

description: BaN2H2O5 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.96 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one 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 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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.