cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689427
title: Materials Data on Na8Al6Si6O25 by Materials Project

description: Na8Al6Si6O25 is Chalcostibite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.43 Å) and three longer (2.76 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.27 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.46 Å) Na–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal bipyramidal geometry to five Na1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1689428
title: Materials Data on HgH9C3SI3 by Materials Project

description: HgI3C3H9S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3H9S clusters and two HgI3 clusters. In each C3H9S cluster, there are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.79 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a trigonal non-coplanar geometry to three C2- atoms. In each HgI3 cluster, Hg2+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.76–3.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1689429
title: Materials Data on CsUVO6 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: 10.17188/1689430
title: Materials Data on Li3Fe8(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: 10.17188/1689431
title: Materials Data on TlAgS by Materials Project

description: AgTlS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to six equivalent Tl1+ and three equivalent S2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.25–3.56 Å. There are one shorter (2.58 Å) and two longer (2.61 Å) Ag–S bond lengths. Tl1+ is bonded in a 2-coordinate geometry to six equivalent Ag1+, two equivalent Tl1+, and six equivalent S2- atoms. Both Tl–Tl bond lengths are 3.55 Å. There are a spread of Tl–S bond distances ranging from 3.12–3.64 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Ag1+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1689433
title: Materials Data on Li3MnCo3O8 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: 10.17188/1689435
title: Materials Data on V2O3 by Materials Project

description: V2O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.81–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent V3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V3+ atoms.
DOI: 10.17188/1689437
title: Materials Data on UMnB4 by Materials Project

description: UMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.58–2.70 Å. Mn2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.21–2.32 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Mn2+, and three B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.81 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Mn2+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U4+, four equivalent Mn2+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Mn2+, and three B+1.50- atoms.
DOI: 10.17188/1689439
title: Materials Data on Mg2Cr3CoS8 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: 10.17188/1689441
title: Materials Data on Hf2(SeS)3 by Materials Project

description: Hf2(SeS)3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Hf2(SeS)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent S+0.67- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.87 Å. Both Hf–S bond lengths are 2.59 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to four Se2- and four S+0.67- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.87 Å. There are two shorter (2.60 Å) and two longer (2.61 Å) Hf–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom. The Se–S bond length is 2.25 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third Se2- site, Se2- is bonded to four Hf4+ atoms to form distorted corner-sharing SeHf4 trigonal pyramids. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom. The S–S bond length is 2.09 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one Se2- atom. In the third S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom.
DOI: 10.17188/1689443
title: Materials Data on Li5Fe5(CuO6)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1689444
title: Materials Data on Ag2IO6 by Materials Project

description: Ag2O4IO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one Ag2O4I sheet oriented in the (0, -1, 1) direction. In the Ag2O4I sheet, Ag is bonded in a square co-planar geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to three equivalent Ag atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ag and one I atom. The O–I bond length is 2.05 Å. I is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1689446
title: Materials Data on KVAsO5 by Materials Project

description: KVAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.51 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.26 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of V–O bond distances ranging from 1.73–2.09 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one V4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one V4+, and one As5+ atom.
DOI: 10.17188/1689447
title: Materials Data on Sc5OsCl9 by Materials Project

description: Sc5OsCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc+2.20+ sites. In the first Sc+2.20+ site, Sc+2.20+ is bonded to one Os2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScOsCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Sc–Os bond length is 2.59 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.99 Å. In the second Sc+2.20+ site, Sc+2.20+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.66 Å. In the third Sc+2.20+ site, Sc+2.20+ is bonded in a 6-coordinate geometry to three equivalent Os2- and three Cl1- atoms. There are two shorter (2.72 Å) and one longer (2.74 Å) Sc–Os bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.60–2.65 Å. In the fourth Sc+2.20+ site, Sc+2.20+ is bonded to one Os2- and five Cl1- atoms to form a mixture of edge and corner-sharing ScOsCl5 octahedra. The corner-sharing octahedral tilt angles are 5°. The Sc–Os bond length is 2.62 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.73 Å. In the fifth Sc+2.20+ site, Sc+2.20+ is bonded to one Os2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScOsCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Sc–Os bond length is 2.58 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.99 Å. Os2- is bonded in a 6-coordinate geometry to six Sc+2.20+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Sc+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Sc+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Sc+2.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.20+ atoms. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sc+2.20+ atoms.
DOI: 10.17188/1689448
title: Materials Data on Er2MgSi2 by Materials Project

description: MgEr2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.84 Å. Er3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.92 Å) and four longer (3.01 Å) Er–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Er3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1689449
title: Materials Data on Mn2V2O7 by Materials Project

description: Mn2V2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 tetrahedra that share corners with four MnO6 pentagonal pyramids, a cornercorner with one VO5 tetrahedra, edges with two MnO6 pentagonal pyramids, and an edgeedge with one VO5 tetrahedra. There are a spread of V–O bond distances ranging from 1.74–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four equivalent VO5 tetrahedra, edges with three equivalent MnO6 pentagonal pyramids, and edges with two equivalent VO5 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1689450
title: Materials Data on Mg5Bi by Materials Project

description: Mg5Bi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. All Mg–Mg bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with nine equivalent MgMg9Bi3 cuboctahedra, corners with nine equivalent BiMg12 cuboctahedra, edges with six equivalent MgMg9Bi3 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with five equivalent MgMg9Bi3 cuboctahedra. All Mg–Mg bond lengths are 3.36 Å. All Mg–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with six equivalent MgMg9Bi3 cuboctahedra.
DOI: 10.17188/1689451
title: Materials Data on MnCoO4 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: 10.17188/1689452
title: Materials Data on Nd8(Ga16Cu)3 by Materials Project

description: Nd8(CuGa16)3 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.17–3.36 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.19–3.37 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.17–3.37 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.19–3.37 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.53 Å) and four longer (2.54 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Cu–Ga bond lengths. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two Nd, two equivalent Cu, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to two Nd, one Cu, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.00 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to two Nd, one Cu, and five Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Nd and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Nd and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to one Nd and three Ga atoms to form distorted corner-sharing GaNdGa3 tetrahedra. The Ga–Ga bond length is 2.56 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and three Ga atoms. The Ga–Ga bond length is 2.56 Å. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and three Ga atoms. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and three Ga atoms. In the tenth Ga site, Ga is bonded in a 9-coordinate geometry to four Nd and five Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to four Nd and five Ga atoms. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to four Nd and five Ga atoms. There are two shorter (3.25 Å) and two longer (3.26 Å) Ga–Nd bond lengths. The Ga–Ga bond length is 2.45 Å.