cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758613
title: Materials Data on BaNdMnCoO6 by Materials Project

description: NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.61–2.96 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Mn3+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, one Mn3+, and one Co4+ atom.
DOI: 10.17188/1758614
title: Materials Data on Al2HgSe4 by Materials Project

description: HgAl2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with twelve equivalent AlSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Hg–Se bond lengths are 2.66 Å. Al3+ is bonded to six equivalent Se2- atoms to form AlSe6 octahedra that share corners with six equivalent HgSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. All Al–Se bond lengths are 2.60 Å. Se2- is bonded to one Hg2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SeAl3Hg tetrahedra.
DOI: 10.17188/1758615
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: 10.17188/1758616
title: Materials Data on Co4(CuO4)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: 10.17188/1758617
title: Materials Data on TaGeRu2 by Materials Project

description: TaRu2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRu2Ge ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.18 Å. Ru is bonded in a linear geometry to one Ta and one Ge atom. The Ru–Ge bond length is 2.37 Å. Ge is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1758618
title: Materials Data on DyF3 by Materials Project

description: DyF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Dy–F bond distances ranging from 2.29–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1758619
title: Materials Data on BaGe4(RhS3)2 by Materials Project

description: BaGe4(RhS3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a distorted q6 geometry to ten S atoms. There are a spread of Ba–S bond distances ranging from 3.33–3.40 Å. Rh is bonded to three Ge and three equivalent S atoms to form RhGe3S3 octahedra that share corners with eight equivalent RhGe3S3 octahedra, corners with two equivalent SGeRh3 tetrahedra, corners with three equivalent GeRh2S2 tetrahedra, and corners with four equivalent SBaGe3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Rh–Ge bond distances ranging from 2.41–2.44 Å. There are a spread of Rh–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Rh and two S atoms to form distorted GeRh2S2 tetrahedra that share corners with three equivalent RhGe3S3 octahedra, corners with six GeRh2S2 tetrahedra, and corners with six equivalent SGeRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–84°. There are one shorter (2.33 Å) and one longer (2.41 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded to one Rh and three S atoms to form distorted GeRhS3 tetrahedra that share corners with three equivalent SGeRh3 tetrahedra and corners with six GeRh2S2 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.24–2.47 Å. There are three inequivalent S sites. In the first S site, S is bonded to one Ba and three Ge atoms to form distorted SBaGe3 trigonal pyramids that share corners with four equivalent RhGe3S3 octahedra, a cornercorner with one SGeRh3 tetrahedra, and corners with three equivalent SBaGe3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–74°. In the second S site, S is bonded in a 1-coordinate geometry to four equivalent Ba and one Ge atom. In the third S site, S is bonded to three equivalent Rh and one Ge atom to form SGeRh3 tetrahedra that share corners with two equivalent RhGe3S3 octahedra, corners with six equivalent SGeRh3 tetrahedra, corners with nine GeRh2S2 tetrahedra, and a cornercorner with one SBaGe3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 73–74°.
DOI: 10.17188/1758620
title: Materials Data on Sr3V2O7 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: 10.17188/1758621
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: 10.17188/1758622
title: Materials Data on Li2CrFeO4 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: 10.17188/1758623
title: Materials Data on Eu2MgSe4 by Materials Project

description: MgEu2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.64 Å. Eu3+ is bonded to six equivalent Se2- atoms to form EuSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent EuSe6 octahedra. All Eu–Se bond lengths are 2.96 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Eu3+ atoms.
DOI: 10.17188/1758624
title: Materials Data on Eu2(CuNi)5 by Materials Project

description: Eu2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All Eu–Ni bond lengths are 3.24 Å. There are a spread of Eu–Cu bond distances ranging from 2.93–3.23 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. All Eu–Ni bond lengths are 3.23 Å. There are two shorter (2.92 Å) and four longer (2.93 Å) Eu–Cu bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Cu atoms to form NiEu4Cu4Ni4 cuboctahedra that share corners with four equivalent CuEu4Cu4Ni4 cuboctahedra, corners with twelve NiEu4Cu5Ni3 cuboctahedra, edges with ten NiEu4Cu5Ni3 cuboctahedra, and faces with ten NiEu4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Cu bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four Eu, three Ni, and five Cu atoms to form NiEu4Cu5Ni3 cuboctahedra that share corners with two equivalent CuEu4Cu4Ni4 cuboctahedra, corners with fourteen NiEu4Cu4Ni4 cuboctahedra, edges with two equivalent CuEu4Cu4Ni4 cuboctahedra, edges with eight NiEu4Cu4Ni4 cuboctahedra, faces with two equivalent CuEu4Cu4Ni4 cuboctahedra, and faces with eight NiEu4Cu4Ni4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.54 Å) Ni–Ni bond lengths. There are four shorter (2.48 Å) and one longer (2.54 Å) Ni–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Eu and six Ni atoms. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Eu, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.49 Å. In the third Cu site, Cu is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Cu atoms to form CuEu4Cu4Ni4 cuboctahedra that share corners with four equivalent CuEu4Cu4Ni4 cuboctahedra, corners with twelve NiEu4Cu5Ni3 cuboctahedra, edges with two equivalent CuEu4Cu4Ni4 cuboctahedra, edges with eight equivalent NiEu4Cu5Ni3 cuboctahedra, faces with two equivalent CuEu4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiEu4Cu5Ni3 cuboctahedra.
DOI: 10.17188/1758625
title: Materials Data on Mg2OsN3 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: 10.17188/1758626
title: Materials Data on Tb3S by Materials Project

description: Tb3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four equivalent S atoms. All Tb–S bond lengths are 3.26 Å. S is bonded to twelve equivalent Tb atoms to form a mixture of corner and face-sharing STb12 cuboctahedra.
DOI: 10.17188/1758627
title: Materials Data on YEr by Materials Project

description: ErY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Y atoms to form ErY6Er6 cuboctahedra that share corners with eighteen equivalent ErY6Er6 cuboctahedra, edges with six equivalent ErY6Er6 cuboctahedra, edges with twelve equivalent YY6Er6 cuboctahedra, faces with eight equivalent ErY6Er6 cuboctahedra, and faces with twelve equivalent YY6Er6 cuboctahedra. All Er–Er bond lengths are 3.59 Å. All Er–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Er and six equivalent Y atoms to form YY6Er6 cuboctahedra that share corners with eighteen equivalent YY6Er6 cuboctahedra, edges with six equivalent YY6Er6 cuboctahedra, edges with twelve equivalent ErY6Er6 cuboctahedra, faces with eight equivalent YY6Er6 cuboctahedra, and faces with twelve equivalent ErY6Er6 cuboctahedra. All Y–Y bond lengths are 3.59 Å.
DOI: 10.17188/1758628
title: Materials Data on CsMg6C by Materials Project

description: CsMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. Both Cs–Cs bond lengths are 3.38 Å. There are a spread of Cs–Mg bond distances ranging from 3.46–4.23 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent C atoms. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–C bond lengths are 2.26 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.38 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Cs, three Mg, and one C atom. The Mg–Mg bond length is 3.39 Å. The Mg–C bond length is 2.36 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of face and corner-sharing MgCs2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1758629
title: Materials Data on Mg(AlH4)2 by Materials Project

description: Mg(AlH4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH5 trigonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.87–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Al–H bond distances ranging from 1.63–2.05 Å. In the second Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–H bond distances ranging from 1.63–2.04 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the fifth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom.
DOI: 10.17188/1758631
title: Materials Data on Li3MnV(PO4)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: 10.17188/1758632
title: Materials Data on Sm2Ge3 by Materials Project

description: Sm2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine Ge atoms. There are three shorter (3.06 Å) and six longer (3.23 Å) Sm–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Sm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms.
DOI: 10.17188/1758634
title: Materials Data on ZnGaAg2 by Materials Project

description: Ag2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ag2ZnGa ribbons oriented in the (1, 0, 0) direction. Ag is bonded in a linear geometry to one Zn and one Ga atom. The Ag–Zn bond length is 2.56 Å. The Ag–Ga bond length is 2.55 Å. Zn is bonded in a linear geometry to two equivalent Ag atoms. Ga is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1758635
title: Materials Data on Cs2GaAuI6 by Materials Project

description: Cs2AuGaI6 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 AuI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.16 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.97 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.92 Å. I1- is bonded to four equivalent Cs1+, one Au1+, and one Ga3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4GaAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1758636
title: Materials Data on Li9V3P8O29 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: 10.17188/1758638
title: Materials Data on Pt3Cl3F by Materials Project

description: Pt3Cl3F crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+1.33+ is bonded to four equivalent Cl1- and two equivalent F1- atoms to form a mixture of edge and corner-sharing PtCl4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–Cl bond lengths are 2.51 Å. Both Pt–F bond lengths are 2.51 Å. Cl1- is bonded in a square co-planar geometry to four equivalent Pt+1.33+ atoms. F1- is bonded to six equivalent Pt+1.33+ atoms to form corner-sharing FPt6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1758639
title: Materials Data on Eu3W(ClO2)3 by Materials Project

description: Eu3W(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu3+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.66 Å. There are a spread of Eu–Cl bond distances ranging from 2.97–3.05 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.95 Å. O2- is bonded to three equivalent Eu3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OEu3W tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Eu3+ atoms.
DOI: 10.17188/1758640
title: Materials Data on SrMn2BiO6 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: 10.17188/1758641
title: Materials Data on KNd(ClO)4 by Materials Project

description: KNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent O and four equivalent Cl atoms. Both K–O bond lengths are 3.30 Å. There are two shorter (3.04 Å) and two longer (3.63 Å) K–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.37 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent K and one Nd atom.
DOI: 10.17188/1758642
title: Materials Data on BaGaH5 by Materials Project

description: BaGaH5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.69–2.98 Å. Ga3+ is bonded in a tetrahedral geometry to four H1- atoms. There is one shorter (1.57 Å) and three longer (1.61 Å) Ga–H bond length. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Ga3+ atom. In the fifth H1- site, H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra.