cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274186
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.37–1.59 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.38–1.43 Å. In the third C site, C is bonded in a tetrahedral geometry to four C atoms. There are a spread of C–C bond distances ranging from 1.50–1.73 Å. In the fourth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is two shorter (1.44 Å) and one longer (1.49 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.36–1.45 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.37 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.52 Å. In the eleventh C site, C is bonded in a distorted trigonal planar geometry to three C atoms. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.35 Å) and one longer (1.51 Å) C–C bond length. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.55 Å. In the fourteenth C site, C is bonded in a tetrahedral geometry to four C atoms. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.51 Å. In the sixteenth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms.
DOI: 10.17188/1274187
title: Materials Data on Mg15Si2Ir5 by Materials Project

description: Mg15Ir5Si2 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Ir and one Si atom. There are a spread of Mg–Ir bond distances ranging from 2.71–3.01 Å. The Mg–Si bond length is 2.78 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two Ir atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Mg–Ir bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.82 Å) and one longer (3.00 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three Ir and one Si atom. There are a spread of Mg–Ir bond distances ranging from 2.71–2.83 Å. The Mg–Si bond length is 2.79 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.69–2.89 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to four Ir and two equivalent Si atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.04 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to four Ir and two equivalent Si atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.03 Å. There are one shorter (2.77 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the eighth Mg site, Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.70 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Ir–Si bond length is 2.36 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Ir–Si bond length is 2.36 Å. In the third Ir site, Ir is bonded to ten Mg and two equivalent Si atoms to form distorted face-sharing IrMg10Si2 cuboctahedra. Both Ir–Si bond lengths are 2.38 Å. Si is bonded in a 9-coordinate geometry to six Mg and three Ir atoms.
DOI: 10.17188/1274188
title: Materials Data on Th(Al5Fe)2 by Materials Project

description: ThFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Th–Fe bond lengths are 3.43 Å. There are a spread of Th–Al bond distances ranging from 3.15–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Th and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.54–2.73 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Th, two equivalent Fe, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.01 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. All Al–Al bond lengths are 2.78 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Fe, and eight Al atoms. There are one shorter (2.58 Å) and one longer (2.73 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Th, two equivalent Fe, and eight Al atoms. The Al–Al bond length is 2.68 Å.
DOI: 10.17188/1274190
title: Materials Data on Cd(InSe2)2 by Materials Project

description: CdIn2Se4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent In3+ atoms.
DOI: 10.17188/1274191
title: Materials Data on La2GaN3 by Materials Project

description: La2GaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.44–2.80 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.74 Å. Ga3+ is bonded to four N3- atoms to form corner-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Ga3+ atoms. In the third N3- site, N3- is bonded to four La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing NLa4Ga2 octahedra. In the fourth N3- site, N3- is bonded to four La3+ and one Ga3+ atom to form distorted NLa4Ga trigonal bipyramids that share corners with three equivalent NLa4Ga2 octahedra, an edgeedge with one NLa4Ga2 octahedra, and edges with two equivalent NLa4Ga trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°.
DOI: 10.17188/1274215
title: Materials Data on Cs(WCl3)3 by Materials Project

description: Cs(WCl3)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.65 Å) and three longer (3.68 Å) Cs–Cl bond lengths. W+2.67+ is bonded to five Cl1- atoms to form corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.41–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.
DOI: 10.17188/1274216
title: Materials Data on La2AlNi9 by Materials Project

description: La2Ni9Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to sixteen Ni and two equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.85–3.28 Å. Both La–Al bond lengths are 3.30 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and one Al atom. There are two shorter (2.47 Å) and three longer (2.48 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Al atoms to form distorted NiLa4Al2Ni6 cuboctahedra that share corners with sixteen NiLa4Ni8 cuboctahedra, edges with ten NiLa4Ni8 cuboctahedra, and faces with six NiLa4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with twelve NiLa4Al2Ni6 cuboctahedra, edges with six NiLa4Al2Ni6 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Ni atoms.
DOI: 10.17188/1274217
title: Materials Data on Np3Tl by Materials Project

description: Np3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Tl atoms to form NpNp8Tl4 cuboctahedra that share corners with twelve equivalent NpNp8Tl4 cuboctahedra, edges with eight equivalent TlNp12 cuboctahedra, edges with sixteen equivalent NpNp8Tl4 cuboctahedra, faces with four equivalent TlNp12 cuboctahedra, and faces with fourteen equivalent NpNp8Tl4 cuboctahedra. All Np–Np bond lengths are 3.29 Å. All Np–Tl bond lengths are 3.29 Å. Tl is bonded to twelve equivalent Np atoms to form TlNp12 cuboctahedra that share corners with twelve equivalent TlNp12 cuboctahedra, edges with twenty-four equivalent NpNp8Tl4 cuboctahedra, faces with six equivalent TlNp12 cuboctahedra, and faces with twelve equivalent NpNp8Tl4 cuboctahedra.
DOI: 10.17188/1274218
title: Materials Data on KSm2Cl5 by Materials Project

description: KSm2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 2.98–3.83 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.82–3.12 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.76–3.54 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and two equivalent Sm2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sm2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sm2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and three Sm2+ atoms.
DOI: 10.17188/1274219
title: Materials Data on Y5Mg13Cu5 by Materials Project

description: Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.
DOI: 10.17188/1274220
title: Materials Data on Hf54Os17 by Materials Project

description: Hf54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and four Os atoms. The Hf–Hf bond length is 3.27 Å. There are a spread of Hf–Os bond distances ranging from 2.86–3.13 Å. In the second Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.85 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the third Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.71 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to eleven Hf and four Os atoms. There are a spread of Hf–Hf bond distances ranging from 3.02–3.25 Å. There are two shorter (3.04 Å) and two longer (3.28 Å) Hf–Os bond lengths. In the fifth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.98–3.19 Å. In the sixth Hf site, Hf is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.62–3.03 Å. In the seventh Hf site, Hf is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Hf–Os bond lengths. In the eighth Hf site, Hf is bonded in a 1-coordinate geometry to one Hf and two Os atoms. There are one shorter (2.65 Å) and one longer (3.04 Å) Hf–Os bond lengths. In the ninth Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.83 Å) and two longer (3.12 Å) Hf–Os bond lengths. In the tenth Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Hf and five Os atoms. There are a spread of Hf–Os bond distances ranging from 2.72–2.87 Å. In the eleventh Hf site, Hf is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Hf–Os bond distances ranging from 2.71–2.80 Å. In the twelfth Hf site, Hf is bonded in a distorted linear geometry to two equivalent Os atoms. Both Hf–Os bond lengths are 2.78 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. Both Os–Os bond lengths are 2.86 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. In the third Os site, Os is bonded in a 12-coordinate geometry to eleven Hf and one Os atom. The Os–Os bond length is 2.95 Å. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Hf atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to ten Hf and two equivalent Os atoms. In the sixth Os site, Os is bonded in a cuboctahedral geometry to twelve Hf atoms.
DOI: 10.17188/1274221
title: Materials Data on NdMgSi2 by Materials Project

description: MgNdSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.77 Å. Nd is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Nd–Si bond distances ranging from 3.11–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Nd, and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are two shorter (3.11 Å) and four longer (3.25 Å) Si–Nd bond lengths. There are one shorter (2.32 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are two shorter (3.11 Å) and four longer (3.25 Å) Si–Nd bond lengths. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1274222
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.28 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with two equivalent SiCa6 octahedra, and edges with ten equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with five equivalent SiCa6 octahedra, and edges with seven equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.
DOI: 10.17188/1274223
title: Materials Data on K2Ga3 by Materials Project

description: K2Ga3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to five K and nine Ga atoms. There are one shorter (3.28 Å) and four longer (3.75 Å) K–K bond lengths. There are eight shorter (3.74 Å) and one longer (3.76 Å) K–Ga bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent Ga atoms. All K–Ga bond lengths are 3.52 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent K and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.77 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five K and four equivalent Ga atoms.
DOI: 10.17188/1274224
title: Materials Data on Tb4Ga12Pt by Materials Project

description: Tb4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Tb–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Pt–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tb, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Tb and eight Ga atoms. All Ga–Ga bond lengths are 3.06 Å.
DOI: 10.17188/1274225
title: Materials Data on Nd(PRu)2 by Materials Project

description: Nd(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Nd–P bond lengths are 3.17 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.36 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.62 Å.
DOI: 10.17188/1274226
title: Materials Data on LaCo9Si4 by Materials Project

description: LaCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.25 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.32–2.43 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent La3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.
DOI: 10.17188/1274227
title: Materials Data on YbIn2 by Materials Project

description: YbIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent In atoms. There are six shorter (3.25 Å) and six longer (3.64 Å) Yb–In bond lengths. In is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent In atoms. There are three shorter (2.94 Å) and one longer (3.11 Å) In–In bond lengths.