cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679738
title: Materials Data on KLaAu2 by Materials Project

description: KLaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KLaAu2 ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to two equivalent Au atoms. Both K–Au bond lengths are 3.21 Å. La is bonded in a linear geometry to two equivalent Au atoms. Both La–Au bond lengths are 2.91 Å. Au is bonded in a linear geometry to one K and one La atom.
DOI: 10.17188/1679739
title: Materials Data on Li5V3P8O29 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: 10.17188/1679741
title: Materials Data on CaSnO6 by Materials Project

description: CaSnO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–O bond lengths are 2.34 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sn–O bond lengths are 2.06 Å. O is bonded in a linear geometry to one Ca and one Sn atom.
DOI: 10.17188/1679742
title: Materials Data on MgNbOs2 by Materials Project

description: MgNbOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgNbOs2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Mg–Os bond lengths are 2.71 Å. Nb2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Nb–Os bond lengths are 2.23 Å. Os2- is bonded in a linear geometry to one Mg2+ and one Nb2+ atom.
DOI: 10.17188/1679743
title: Materials Data on Zn4AgN3 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: 10.17188/1679744
title: Materials Data on Li4(AlCu2)3 by Materials Project

description: Li4(Cu2Al)3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to three equivalent Li, nine equivalent Cu, and four Al atoms. All Li–Li bond lengths are 2.93 Å. There are three shorter (2.79 Å) and six longer (2.97 Å) Li–Cu bond lengths. There are one shorter (2.62 Å) and three longer (2.86 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 1-coordinate geometry to three equivalent Li, nine equivalent Cu, and four Al atoms. There are three shorter (2.79 Å) and six longer (2.97 Å) Li–Cu bond lengths. There are one shorter (2.62 Å) and three longer (2.86 Å) Li–Al bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent Cu and six Al atoms. All Li–Cu bond lengths are 2.71 Å. All Li–Al bond lengths are 3.15 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six equivalent Cu and six Al atoms. All Li–Cu bond lengths are 2.72 Å. All Li–Al bond lengths are 3.15 Å. Cu is bonded to five Li, four equivalent Cu, and three Al atoms to form CuLi5Al3Cu4 cuboctahedra that share corners with two equivalent AlLi6Cu6 cuboctahedra, corners with thirteen equivalent CuLi5Al3Cu4 cuboctahedra, edges with five equivalent CuLi5Al3Cu4 cuboctahedra, faces with three equivalent AlLi6Cu6 cuboctahedra, and faces with ten equivalent CuLi5Al3Cu4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.48 Å) Cu–Cu bond lengths. There are one shorter (2.49 Å) and two longer (2.63 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to six Li and six equivalent Cu atoms to form AlLi6Cu6 cuboctahedra that share corners with twelve equivalent CuLi5Al3Cu4 cuboctahedra, edges with six equivalent AlLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi5Al3Cu4 cuboctahedra. In the second Al site, Al is bonded in a 1-coordinate geometry to seven Li, six equivalent Cu, and one Al atom. All Al–Cu bond lengths are 2.63 Å. The Al–Al bond length is 2.74 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to seven Li, six equivalent Cu, and one Al atom. The Al–Li bond length is 2.62 Å. The Al–Al bond length is 2.74 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to seven Li, six equivalent Cu, and one Al atom. There are one shorter (2.62 Å) and six longer (3.15 Å) Al–Li bond lengths. All Al–Cu bond lengths are 2.63 Å.
DOI: 10.17188/1679745
title: Materials Data on Co5SbO8 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: 10.17188/1679746
title: Materials Data on IrN5(Cl2O)3 by Materials Project

description: IrCl6(N2)2NO3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules, three nitric acid molecules, and three IrCl6 clusters. In each IrCl6 cluster, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom.
DOI: 10.17188/1679747
title: Materials Data on Ba4La2SbRuO12 by Materials Project

description: Ba4La2RuSbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.34 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of La–O bond distances ranging from 2.36–2.38 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. All Ru–O bond lengths are 1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Sb5+ atom.
DOI: 10.17188/1679749
title: Materials Data on Li3VCr4O8 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: 10.17188/1679750
title: Materials Data on CsTmBr3 by Materials Project

description: CsTmBr3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TmBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.81–4.13 Å. Tm is bonded to six Br atoms to form TmBr6 octahedra that share corners with six equivalent TmBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. All Tm–Br bond lengths are 2.81 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to four equivalent Cs and two equivalent Tm atoms.
DOI: 10.17188/1679751
title: Materials Data on SmGd3Al4O12 by Materials Project

description: Gd3SmAl4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.63 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Sm3+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Sm3+, and two Al3+ atoms.
DOI: 10.17188/1679752
title: Materials Data on LiMn6P7O24 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: 10.17188/1679753
title: Materials Data on Li2TiCr3O8 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: 10.17188/1679754
title: Materials Data on Li3MnP2O9 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: 10.17188/1679756
title: Materials Data on ScAl2Os by Materials Project

description: ScOsAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScOsAl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Al atoms. Both Sc–Al bond lengths are 2.84 Å. Os is bonded in a linear geometry to two equivalent Al atoms. Both Os–Al bond lengths are 2.37 Å. Al is bonded in a linear geometry to one Sc and one Os atom.
DOI: 10.17188/1679757
title: Materials Data on ZrCrAgS4 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: 10.17188/1679758
title: Materials Data on H6PbC2S2O7 by Materials Project

description: (CH3)2PbS2O7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules and one PbS2O7 ribbon oriented in the (0, 1, 0) direction. In the PbS2O7 ribbon, there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.80 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.48 Å. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 single-bond geometry to one Pb4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom.
DOI: 10.17188/1679759
title: Materials Data on Cs4U3Mo3O20 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: 10.17188/1679760
title: Materials Data on Th(BRu)2 by Materials Project

description: Th(RuB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent B atoms. All Th–Ru bond lengths are 3.02 Å. There are two shorter (2.88 Å) and four longer (3.08 Å) Th–B bond lengths. Ru is bonded in a 4-coordinate geometry to two equivalent Th and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.16 Å) Ru–B bond lengths. B is bonded in a 7-coordinate geometry to three equivalent Th and four equivalent Ru atoms.
DOI: 10.17188/1679761
title: Materials Data on TeMoCl7O 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: 10.17188/1679762
title: Materials Data on BaSnHgS4 by Materials Project

description: BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.39 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.85 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2SnHg trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2SnHg tetrahedra.
DOI: 10.17188/1679763
title: Materials Data on DyCu2SeO2 by Materials Project

description: DyCu2SeO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one DyCu2SeO2 ribbon oriented in the (0, 0, 1) direction. Dy3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 2.05 Å. Cu+1.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Cu–Se bond length is 2.18 Å. The Cu–O bond length is 1.75 Å. Se2- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. O2- is bonded in a linear geometry to one Dy3+ and one Cu+1.50+ atom.
DOI: 10.17188/1679764
title: Materials Data on Pr3(AgSn)4 by Materials Project

description: Pr3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.28 Å) and two longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.34 Å) and two longer (3.46 Å) Pr–Ag bond lengths. There are two shorter (3.40 Å) and four longer (3.43 Å) Pr–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to three equivalent Pr, one Ag, and four Sn atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–Sn bond distances ranging from 2.80–2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.88 Å.
DOI: 10.17188/1679765
title: Materials Data on Ho2In8Co by Materials Project

description: Ho2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve In atoms to form HoIn12 cuboctahedra that share corners with eight equivalent HoIn12 cuboctahedra, edges with twelve InHo4In8 cuboctahedra, faces with five equivalent HoIn12 cuboctahedra, and faces with eight InHo4In8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Ho–In bond lengths. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.73 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.87–3.28 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven In atoms. Both In–Ho bond lengths are 3.22 Å. There are two shorter (3.20 Å) and four longer (3.28 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Ho and eight In atoms to form distorted InHo4In8 cuboctahedra that share corners with four equivalent InHo4In8 cuboctahedra, edges with eight equivalent HoIn12 cuboctahedra, edges with eight equivalent InHo4In8 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with twelve InHo4In8 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.30 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Ho and eight In atoms to form distorted InHo4In8 cuboctahedra that share corners with eight equivalent InHo4In8 cuboctahedra, edges with four equivalent HoIn12 cuboctahedra, edges with eight equivalent InHo4In8 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with nine InHo4In8 cuboctahedra.
DOI: 10.17188/1679766
title: Materials Data on Sr(BH)12 by Materials Project

description: SrB12H12 is Ammonia-like structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of six boranediylradical molecules and two Sr(BH)9 clusters. In each Sr(BH)9 cluster, Sr2+ is bonded in a 9-coordinate geometry to nine H+0.83+ atoms. There are a spread of Sr–H bond distances ranging from 2.61–2.67 Å. There are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the third B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are three inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Sr2+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Sr2+ and one B1- atom. In the third H+0.83+ site, H+0.83+ is bonded in a distorted single-bond geometry to one Sr2+ and one B1- atom.