cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667292
title: Materials Data on Ba3In2MoO9 by Materials Project

description: Ba3MoIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.07 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–O bond lengths are 1.96 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MoO6 octahedra, corners with three equivalent InO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.10 Å) and three longer (2.26 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1667293
title: Materials Data on La2C3O17 by Materials Project

description: La2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two La2C2O11 sheets oriented in the (0, 0, 1) direction. In each La2C2O11 sheet, there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.64 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.72 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the second O site, O is bonded in an L-shaped geometry to one La and one O atom. The O–O bond length is 1.37 Å. In the third O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one O atom. The O–O bond length is 1.34 Å.
DOI: 10.17188/1667294
title: Materials Data on Ce7Rh3 by Materials Project

description: Ce7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. In the second Ce site, Ce is bonded in a distorted water-like geometry to four equivalent Rh atoms. There are two shorter (2.83 Å) and two longer (3.46 Å) Ce–Rh bond lengths. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four equivalent Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.82–3.48 Å. Rh is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1667296
title: Materials Data on Li7FeP4O14F 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: 10.17188/1667297
title: Materials Data on Li4Ti2Nb3V3O16 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: 10.17188/1667298
title: Materials Data on La2WO6 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: 10.17188/1667299
title: Materials Data on Ir by Materials Project

description: Ir crystallizes in the orthorhombic Pmma space group. The structure is one-dimensional and consists of two Ir ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.28 Å.
DOI: 10.17188/1667300
title: Materials Data on Ca3V3(CoO6)2 by Materials Project

description: Ca3V3(CoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.55 Å) Ca–O bond lengths. V+4.67+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.76 Å. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Co–O bond lengths are 2.12 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V+4.67+, and one Co2+ atom.
DOI: 10.17188/1667301
title: Materials Data on Tb3Pt4 by Materials Project

description: Pt4Tb3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Tb–Pt bond distances ranging from 2.88–3.30 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the second Pt site, Pt is bonded in a distorted octahedral geometry to six equivalent Tb atoms. In the third Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Tb and three equivalent Pt atoms. There are one shorter (2.89 Å) and two longer (2.98 Å) Pt–Pt bond lengths.
DOI: 10.17188/1667302
title: Materials Data on Li3Ti2Mn3O10 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: 10.17188/1667303
title: Materials Data on LaAl5Ni2 by Materials Project

description: LaNi2Al5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ni and fourteen Al atoms. All La–Ni bond lengths are 3.23 Å. There are eight shorter (3.36 Å) and six longer (3.54 Å) La–Al bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent La and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.29–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent La and two equivalent Ni atoms. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent La and three equivalent Ni atoms.
DOI: 10.17188/1667304
title: Materials Data on YbPtO3 by Materials Project

description: YbPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb2+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Yb–O bond lengths are 2.80 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Yb2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OYb4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1667305
title: Materials Data on LiPd2Au by Materials Project

description: LiPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPd2Au ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.36 Å. Pd is bonded in a linear geometry to one Li and one Au atom. The Pd–Au bond length is 2.62 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1667306
title: Materials Data on Li2NiP2O7 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: 10.17188/1667307
title: Materials Data on Dy2Si3 by Materials Project

description: Dy2Si3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Dy–Si bond distances ranging from 2.92–3.09 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Dy–Si bond distances ranging from 2.97–3.12 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Dy and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Dy and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms.
DOI: 10.17188/1667309
title: Materials Data on Ni3(BiO2)10 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: 10.17188/1667310
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five equivalent Si4- atoms to form MgSi5 trigonal bipyramids that share corners with twelve equivalent MgSi6 octahedra, corners with eight equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi5 trigonal bipyramids, and faces with six equivalent MgSi6 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 Å. In the second Mg2+ site, Mg2+ is bonded to six equivalent Si4- atoms to form distorted MgSi6 octahedra that share corners with twelve equivalent MgSi6 octahedra, corners with twelve equivalent MgSi5 trigonal bipyramids, edges with six equivalent MgSi6 octahedra, faces with two equivalent MgSi6 octahedra, and faces with six equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mg–Si bond distances ranging from 2.98–3.17 Å. Si4- is bonded in a 3-coordinate geometry to eleven Mg2+ atoms.
DOI: 10.17188/1667311
title: Materials Data on LaCoO3 by Materials Project

description: LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms.
DOI: 10.17188/1667312
title: Materials Data on Hf2FeRe by Materials Project

description: Hf2ReFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2ReFe ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Fe atom. The Hf–Re bond length is 2.36 Å. The Hf–Fe bond length is 2.40 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Fe is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1667314
title: Materials Data on Li3Fe(PO4)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: 10.17188/1667315
title: Materials Data on TaSe6 by Materials Project

description: TaSe4(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four selenium molecules and two TaSe4 clusters. In each TaSe4 cluster, Ta4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+0.67- atoms. All Ta–Se bond lengths are 2.47 Å. Se+0.67- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1667316
title: Materials Data on V4O7 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: 10.17188/1667317
title: Materials Data on Cr2AgS4 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: 10.17188/1667318
title: Materials Data on SrF by Materials Project

description: SrF is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr is bonded to four equivalent F atoms to form corner-sharing SrF4 tetrahedra. There are one shorter (2.58 Å) and three longer (2.59 Å) Sr–F bond lengths. F is bonded to four equivalent Sr atoms to form corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1667319
title: Materials Data on V4OF11 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: 10.17188/1667320
title: Materials Data on Li2AgAsF6 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: 10.17188/1667321
title: Materials Data on MoCl2O by Materials Project

description: MoOCl2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two MoOCl2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing MoCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.93 Å. All Mo–Cl bond lengths are 2.51 Å. O2- is bonded in a linear geometry to two equivalent Mo4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms.
DOI: 10.17188/1667322
title: Materials Data on Cs2KAsI6 by Materials Project

description: Cs2KAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.45 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.40 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.88 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.
DOI: 10.17188/1667323
title: Materials Data on LiCrP3H8O13 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: 10.17188/1667324
title: Materials Data on Ta11(SiSe4)2 by Materials Project

description: Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.
DOI: 10.17188/1667325
title: Materials Data on Tb3Sm by Materials Project

description: Tb3Sm is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Sm atoms to form TbTb8Sm4 cuboctahedra that share corners with twelve equivalent TbTb8Sm4 cuboctahedra, edges with eight equivalent SmTb12 cuboctahedra, edges with sixteen TbTb8Sm4 cuboctahedra, faces with four equivalent SmTb12 cuboctahedra, and faces with fourteen TbTb8Sm4 cuboctahedra. All Tb–Tb bond lengths are 3.58 Å. All Tb–Sm bond lengths are 3.58 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Sm atoms to form TbTb8Sm4 cuboctahedra that share corners with four equivalent TbTb8Sm4 cuboctahedra, corners with eight equivalent SmTb12 cuboctahedra, edges with twenty-four TbTb8Sm4 cuboctahedra, faces with six equivalent SmTb12 cuboctahedra, and faces with twelve TbTb8Sm4 cuboctahedra. All Tb–Sm bond lengths are 3.58 Å. Sm is bonded to twelve Tb atoms to form SmTb12 cuboctahedra that share corners with four equivalent SmTb12 cuboctahedra, corners with eight equivalent TbTb8Sm4 cuboctahedra, edges with eight equivalent SmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Sm4 cuboctahedra, faces with four equivalent SmTb12 cuboctahedra, and faces with fourteen TbTb8Sm4 cuboctahedra.
DOI: 10.17188/1667326
title: Materials Data on Rb2Sn2H3N by Materials Project

description: Rb2NH3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 7440-31-5 molecules and eight Rb2NH3 clusters. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and two H1- atoms. The Rb–N bond length is 3.18 Å. There are one shorter (3.13 Å) and one longer (3.15 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- atom. The Rb–N bond length is 3.05 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H1- site, H1- is bonded in a single-bond geometry to one N3- atom. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.37 Å. The Rb–H bond length is 3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.08 Å. The Rb–H bond length is 3.11 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and 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 Rb1+ and one N3- atom.