cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200228
title: Materials Data on NbSi2 by Materials Project

description: NbSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Nb is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Nb–Si bond distances ranging from 2.63–2.84 Å. Si is bonded in a 10-coordinate geometry to five equivalent Nb and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.85 Å.
DOI: 10.17188/1200230
title: Materials Data on Rb3B12H12Br by Materials Project

description: Rb3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight H+0.83+ and two equivalent Br1- atoms. There are four shorter (3.05 Å) and four longer (3.12 Å) Rb–H bond lengths. Both Rb–Br bond lengths are 3.57 Å. There are two 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 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. Br1- is bonded to six equivalent Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200231
title: Materials Data on Rb3B12H12Cl by Materials Project

description: Rb3B12H12Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to eight H+0.83+ and two equivalent Cl1- atoms. There are four shorter (3.01 Å) and four longer (3.06 Å) Rb–H bond lengths. Both Rb–Cl bond lengths are 3.53 Å. There are two 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 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B1- atom. Cl1- is bonded to six equivalent Rb1+ atoms to form corner-sharing ClRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200232
title: Materials Data on Cs3B12H12Cl by Materials Project

description: Cs3B12H12Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Cl1- atoms to form a mixture of distorted corner and face-sharing CsH10Cl2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.14–3.45 Å. Both Cs–Cl bond lengths are 3.64 Å. There are two 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 1.20 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. Cl1- is bonded to six equivalent Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200233
title: Materials Data on Fe2N by Materials Project

description: Fe2N is beta Vanadium nitride structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Fe is bonded in a distorted T-shaped geometry to three N atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Fe–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N is bonded to six equivalent Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1200234
title: Materials Data on OsSe2 by Materials Project

description: OsSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Os4+ is bonded to six equivalent Se2- atoms to form corner-sharing OsSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Os–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Os4+ and one Se2- atom. The Se–Se bond length is 2.55 Å.
DOI: 10.17188/1200235
title: Materials Data on Sr2Al3Si3HO13 by Materials Project

description: Sr2Al3Si3HO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.15 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is two shorter (1.65 Å) and two longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.58 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.
DOI: 10.17188/1200236
title: Materials Data on LaNiSnH2 by Materials Project

description: LaNiSnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to six equivalent Sn and six equivalent H atoms. All La–Sn bond lengths are 3.36 Å. There are four shorter (2.63 Å) and two longer (2.64 Å) La–H bond lengths. Ni is bonded in a linear geometry to three equivalent Sn and two equivalent H atoms. All Ni–Sn bond lengths are 2.57 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Ni atoms. H is bonded to three equivalent La and one Ni atom to form a mixture of distorted edge and corner-sharing HLa3Ni tetrahedra.
DOI: 10.17188/1200237
title: Materials Data on CaH2 by Materials Project

description: CaH2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.20–2.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 trigonal bipyramids that share corners with twelve equivalent HCa6 octahedra, corners with eight equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa5 trigonal bipyramids, and faces with six equivalent HCa6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. In the second H1- site, H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with twelve equivalent HCa6 octahedra, corners with twelve equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa6 octahedra, faces with two equivalent HCa6 octahedra, and faces with six equivalent HCa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1200238
title: Materials Data on Mg2Cu by Materials Project

description: Mg2Cu is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.72 Å) and two longer (2.74 Å) Mg–Cu bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Mg–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.61 Å.
DOI: 10.17188/1200239
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.43–2.58 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.24 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one B3- atom.
DOI: 10.17188/1200240
title: Materials Data on KTiH2S2O9 by Materials Project

description: KTiH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.17 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti3+ and two H1+ atoms.
DOI: 10.17188/1200241
title: Materials Data on LaFe5H2 by Materials Project

description: LaFe5H2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to ten Fe and four equivalent H atoms. There are a spread of La–Fe bond distances ranging from 2.97–3.31 Å. All La–H bond lengths are 2.40 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to six Fe and two equivalent H atoms. There are four shorter (2.57 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–H bond lengths are 1.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–3.02 Å. In the third Fe site, Fe is bonded to four equivalent La and eight Fe atoms to form distorted FeLa4Fe8 cuboctahedra that share corners with eight equivalent FeLa4Fe8 cuboctahedra, corners with eight equivalent HLa2Fe2 tetrahedra, edges with two equivalent FeLa4Fe8 cuboctahedra, edges with two equivalent HLa2Fe2 tetrahedra, faces with two equivalent FeLa4Fe8 cuboctahedra, and faces with four equivalent HLa2Fe2 tetrahedra. H is bonded to two equivalent La and two equivalent Fe atoms to form HLa2Fe2 tetrahedra that share corners with four equivalent FeLa4Fe8 cuboctahedra, corners with six equivalent HLa2Fe2 tetrahedra, an edgeedge with one FeLa4Fe8 cuboctahedra, an edgeedge with one HLa2Fe2 tetrahedra, and faces with two equivalent FeLa4Fe8 cuboctahedra.
DOI: 10.17188/1200242
title: Materials Data on KBH4 by Materials Project

description: KBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.57–2.76 Å. B3- is bonded in a distorted water-like geometry to two H+0.50+ atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+ and one H+0.50+ atom. The H–H bond length is 0.75 Å. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to four equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to three equivalent K1+ and one B3- atom.
DOI: 10.17188/1200243
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with five BeH4 tetrahedra and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.88–2.05 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Be–H bond distances ranging from 1.41–1.44 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–H bond distances ranging from 1.39–1.45 Å. In the third Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra, corners with two BeH4 tetrahedra, and an edgeedge with one LiH6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–H bond distances ranging from 1.42–1.45 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Be2+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Be2+ atoms. In the fourth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the sixth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of edge and corner-sharing HLi3Be tetrahedra. In the seventh H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra.
DOI: 10.17188/1200244
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five H1- atoms to form distorted LiH5 trigonal bipyramids that share corners with four BeH4 tetrahedra, corners with four equivalent LiH4 trigonal pyramids, and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.86–2.08 Å. In the second Li1+ site, Li1+ is bonded to four H1- atoms to form LiH4 trigonal pyramids that share corners with four BeH4 tetrahedra and corners with four equivalent LiH5 trigonal bipyramids. There are a spread of Li–H bond distances ranging from 1.85–1.91 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra, corners with three equivalent LiH5 trigonal bipyramids, and corners with two equivalent LiH4 trigonal pyramids. There is two shorter (1.42 Å) and two longer (1.45 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra, a cornercorner with one LiH5 trigonal bipyramid, corners with two equivalent LiH4 trigonal pyramids, and an edgeedge with one LiH5 trigonal bipyramid. There is two shorter (1.42 Å) and two longer (1.44 Å) Be–H bond length. There are six inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the fourth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.
DOI: 10.17188/1200245
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.57 Å) and eight longer (2.82 Å) Ca–C bond lengths. C1- is bonded in a 2-coordinate geometry to five equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1200246
title: Materials Data on Na5Al3H14 by Materials Project

description: Na5Al3H14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form distorted NaH6 octahedra that share corners with two equivalent NaH6 octahedra, corners with six AlH6 octahedra, and edges with four equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are a spread of Na–H bond distances ranging from 2.22–2.55 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–71°. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–68°. There is four shorter (1.74 Å) and two longer (1.78 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing HNa3Al trigonal pyramids.
DOI: 10.17188/1200247
title: Materials Data on MnH16C4(Br2N)2 by Materials Project

description: (C2H5NH3)2MnBr4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four tetrabromomanganese molecules.
DOI: 10.17188/1200248
title: Materials Data on DyMn2 by Materials Project

description: DyMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Mn atoms. All Dy–Dy bond lengths are 3.13 Å. All Dy–Mn bond lengths are 2.99 Å. Mn is bonded to six equivalent Dy and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnDy6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.55 Å.