cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723666
title: Materials Data on CsLa2Br7 by Materials Project

description: CsLa2Br7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.90–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.01–3.09 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.99–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms.
DOI: 10.17188/1723667
title: Materials Data on AlP3C3NO9 by Materials Project

description: AlC3P3NO9 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AlC3P3NO9 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.42 Å. In the third C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.27 Å. The C–O bond length is 1.39 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.52 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.71 Å. N3- is bonded in a 1-coordinate geometry to three C1+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one C1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1723668
title: Materials Data on YZn2AsO2 by Materials Project

description: YZn2AsO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one YZn2AsO2 ribbon oriented in the (0, 0, 1) direction. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.06 Å. Zn2+ is bonded in a distorted linear geometry to one As3- and one O2- atom. The Zn–As bond length is 2.42 Å. The Zn–O bond length is 1.77 Å. As3- is bonded in a linear geometry to two equivalent Zn2+ atoms. O2- is bonded in a linear geometry to one Y3+ and one Zn2+ atom.
DOI: 10.17188/1723669
title: Materials Data on NdBS3 by Materials Project

description: NdBS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.37 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one B3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one B3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and one B3+ atom.
DOI: 10.17188/1723670
title: Materials Data on NdTa3 by Materials Project

description: NdTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (3.00 Å) and six longer (3.47 Å) Nd–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ta atoms. All Ta–Ta bond lengths are 3.00 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Nd and eight equivalent Ta atoms.
DOI: 10.17188/1723671
title: Materials Data on UC2O7 by Materials Project

description: UC2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two UC2O7 sheets oriented in the (0, 0, 1) direction. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.02–2.53 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.20–1.46 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent U6+ atoms.
DOI: 10.17188/1723672
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.96 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.96 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.85 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.22 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.54 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.51 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1723673
title: Materials Data on Li2Ti3CrO8 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: 10.17188/1723674
title: Materials Data on Ba4NaGa2B8(BrO6)3 by Materials Project

description: NaBa4Ga2B8(O6Br)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Br1- atom to form distorted NaBrO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.61 Å. The Na–Br bond length is 2.98 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.35 Å. There are a spread of Ba–Br bond distances ranging from 3.24–3.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaBrO4 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ba2+ atoms.
DOI: 10.17188/1723675
title: Materials Data on LiCoPCO7 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: 10.17188/1723676
title: Materials Data on SbH7F12 by Materials Project

description: SbH7F12 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two SbH7F12 ribbons oriented in the (-1, 0, 1) direction. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.90 Å) and two longer (1.97 Å) Sb–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.40 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.03 Å) and one longer (1.33 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.07 Å) and one longer (1.25 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Sb5+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms.
DOI: 10.17188/1723677
title: Materials Data on CeTh4O10 by Materials Project

description: Th4CeO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.43 Å. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.
DOI: 10.17188/1723678
title: Materials Data on Cs2TlSbBr6 by Materials Project

description: Cs2TlSbBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.24 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.17 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Sb3+ atom.
DOI: 10.17188/1723679
title: Materials Data on GaMoN3 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: 10.17188/1723680
title: Materials Data on RhC8N4Cl7 by Materials Project

description: RhC8N4Cl7 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two RhC8N4Cl7 ribbons oriented in the (0, 1, 0) direction. Rh3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Rh–Cl bond distances ranging from 2.31–2.45 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.25 Å. The C–Cl bond length is 2.01 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.26 Å. The C–Cl bond length is 2.11 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the fourth C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two C2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rh3+ and one C2+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rh3+ and one C2+ atom.
DOI: 10.17188/1723681
title: Materials Data on TmNiO3 by Materials Project

description: TmNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 2.00–2.05 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two Ni3+ atoms to form distorted corner-sharing OTm2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two Ni3+ atoms.
DOI: 10.6084/m9.figshare.13685149
title: AAAA

description: AAAA
DOI: 10.17188/1723682
title: Materials Data on Li8Mn3Fe5(BO3)8 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: 10.17188/1723683
title: Materials Data on Cs2Te(H3O5)2 by Materials Project

description: (Cs2Te(H2O3)3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Cs2Te(H2O3)3 framework. In the Cs2Te(H2O3)3 framework, there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.52 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs, one H, and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one H, and one Te atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one H, and one Te atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Cs, one H, and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs, one H, and one Te atom.
DOI: 10.17188/1723685
title: Materials Data on InS2 by Materials Project

description: InS2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. In3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.60 Å) and two longer (2.67 Å) In–S bond lengths. S+1.50- is bonded in a distorted trigonal planar geometry to three equivalent In3+ atoms.
DOI: 10.17188/1723686
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to fourteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.55–3.01 Å. Re3+ is bonded in a 7-coordinate geometry to seven H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.69–1.75 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one H+0.56- atom. The H–H bond length is 0.78 Å. In the fourth H+0.56- site, H+0.56- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the sixth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom.