cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202724
title: Materials Data on Li4FeN2 by Materials Project

description: Li4FeN2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.82 Å. N3- is bonded to six equivalent Li1+ and one Fe2+ atom to form a mixture of corner and edge-sharing NLi6Fe hexagonal pyramids.
DOI: 10.17188/1202725
title: Materials Data on Gd2CCl by Materials Project

description: Gd2CCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to three equivalent C and three equivalent Cl atoms to form a mixture of corner and edge-sharing GdC3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–C bond lengths are 2.50 Å. All Gd–Cl bond lengths are 3.02 Å. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent ClGd6 octahedra, edges with six equivalent CGd6 octahedra, and edges with six equivalent ClGd6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl is bonded to six equivalent Gd atoms to form distorted ClGd6 octahedra that share corners with six equivalent CGd6 octahedra, edges with six equivalent CGd6 octahedra, and edges with six equivalent ClGd6 octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1202726
title: Materials Data on Tl2GeTe5 by Materials Project

description: Tl2GeTe5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.46 Å) and four longer (3.65 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are four shorter (3.61 Å) and four longer (3.93 Å) Tl–Te bond lengths. Ge2+ is bonded to four Te+0.80- atoms to form edge-sharing GeTe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Ge–Te bond lengths. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent Te+0.80- atoms. Both Te–Te bond lengths are 2.96 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted rectangular see-saw-like geometry to four Te+0.80- atoms. Both Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to four Tl1+, one Ge2+, and one Te+0.80- atom.
DOI: 10.17188/1202727
title: Materials Data on ThB2O5 by Materials Project

description: ThB2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded to eight O2- atoms to form distorted edge-sharing ThO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.35–2.64 Å. There are two 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 (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one B3+ atom.
DOI: 10.17188/1202728
title: Materials Data on Ba3AlF9 by Materials Project

description: Ba3AlF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.08 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.53–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.57–2.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.86 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom.
DOI: 10.17188/1202729
title: Materials Data on H9CN9 by Materials Project

description: (CN6H9)2(N2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dihydrazinylmethylhydrazine molecules and four triazane molecules.
DOI: 10.17188/1202730
title: Materials Data on CaNiN by Materials Project

description: CaNiN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.51 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.78 Å. N3- is bonded to four equivalent Ca2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NCa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1202731
title: Materials Data on AsBr5F6 by Materials Project

description: AsF6(Br)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules and four AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1202732
title: Materials Data on NaTi8O13 by Materials Project

description: NaTi8O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eighteen TiO6 octahedra and faces with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are six shorter (2.78 Å) and six longer (3.07 Å) Na–O bond lengths. There are two inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NaO12 cuboctahedra, corners with four TiO6 octahedra, edges with seven TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti+3.12+ site, Ti+3.12+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and four Ti+3.12+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six equivalent Ti+3.12+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti+3.12+ atoms.
DOI: 10.17188/1202733
title: Materials Data on K2CuF4 by Materials Project

description: K2CuF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK4Cu2 octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1202734
title: Materials Data on CsBr2F by Materials Project

description: CsBr2F crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CsBr2F sheet oriented in the (0, 0, 1) direction. Cs is bonded in a square co-planar geometry to four equivalent F atoms. All Cs–F bond lengths are 3.11 Å. Br is bonded in a 1-coordinate geometry to one F atom. The Br–F bond length is 2.49 Å. F is bonded to four equivalent Cs and two equivalent Br atoms to form a mixture of corner and edge-sharing FCs4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202735
title: Materials Data on Cs2IrCl6 by Materials Project

description: Cs2IrCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent IrCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Ir4+ is bonded to six equivalent Cl1- atoms to form IrCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Ir–Cl bond lengths are 2.35 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ir4+ atom.
DOI: 10.17188/1202736
title: Materials Data on NdTa3O9 by Materials Project

description: NdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.54 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.
DOI: 10.17188/1202737
title: Materials Data on Tl5(Cu7Se5)2 by Materials Project

description: Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.
DOI: 10.17188/1202738
title: Materials Data on Na2MgCl4 by Materials Project

description: Na2MgCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are four shorter (2.82 Å) and two longer (2.97 Å) Na–Cl bond lengths. Mg2+ is bonded to six Cl1- atoms to form edge-sharing MgCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.58 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Mg trigonal bipyramids.
DOI: 10.17188/1202739
title: Materials Data on Na2CdCl4 by Materials Project

description: Na2CdCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.86–3.01 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.62 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing ClNa4Cd trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1202740
title: Materials Data on Yb(FeSi)2 by Materials Project

description: Yb(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Yb–Si bond lengths are 3.10 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1202741
title: Materials Data on Ca2Cu6P5 by Materials Project

description: Ca2Cu6P5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.08 Å) Ca–P bond lengths. There are two inequivalent Cu+1.83+ sites. In the first Cu+1.83+ site, Cu+1.83+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.38 Å. In the second Cu+1.83+ site, Cu+1.83+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent CaP8 hexagonal bipyramids, corners with ten equivalent CuP4 tetrahedra, edges with two equivalent CaP8 hexagonal bipyramids, and edges with five equivalent CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu+1.83+, and one P3- atom. The P–P bond length is 2.26 Å. In the second P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.83+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu+1.83+, and one P3- atom.
DOI: 10.17188/1202742
title: Materials Data on Ba2Cu3P4 by Materials Project

description: Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Cu2+, and one P+2.50- atom. The P–P bond length is 2.26 Å. In the second P+2.50- site, P+2.50- is bonded in a 8-coordinate geometry to five equivalent Ba2+, two equivalent Cu2+, and one P+2.50- atom.
DOI: 10.17188/1202743
title: Materials Data on Tl2SnTe3 by Materials Project

description: Tl2SnTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.62 Å) and one longer (3.70 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.46–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to one Tl1+ and seven Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.35–4.06 Å. Sn4+ is bonded to four Te2- atoms to form edge-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.87 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn4+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Sn4+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tl1+ and one Sn4+ atom.
DOI: 10.17188/1202745
title: Materials Data on NdSi2Ru by Materials Project

description: NdRuSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 3.02–3.30 Å. Ru5+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four equivalent Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent Nd3+, one Ru5+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å.