cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276838
title: Materials Data on YCu3Se2ClO8 by Materials Project

description: YCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.06 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.21 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.
DOI: 10.17188/1276839
title: Materials Data on Tl3Ag3(SbS3)2 by Materials Project

description: Tl3Ag3Sb2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Tl1+ and three S2- atoms. There are one shorter (3.01 Å) and one longer (3.56 Å) Ag–Tl bond lengths. There are a spread of Ag–S bond distances ranging from 2.48–2.61 Å. In the second Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 trigonal pyramids. The Ag–Tl bond length is 3.51 Å. There are a spread of Ag–S bond distances ranging from 2.59–2.77 Å. In the third Ag1+ site, Ag1+ is bonded to one Tl1+ and four S2- atoms to form a mixture of distorted corner and edge-sharing AgTlS4 tetrahedra. The Ag–Tl bond length is 3.41 Å. There are a spread of Ag–S bond distances ranging from 2.57–2.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to three Ag1+ and eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Ag1+ and four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.21 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.56 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ag1+, three Tl1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+, one Tl1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, three Tl1+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Ag1+, four Tl1+, and one Sb3+ atom.
DOI: 10.17188/1276840
title: Materials Data on K3Na4Si3BF22 by Materials Project

description: K3Na4BSi3F22 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–3.18 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with two equivalent KF12 cuboctahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent SiF6 octahedra, an edgeedge with one BF4 tetrahedra, and faces with two equivalent SiF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.49 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with five SiF6 octahedra, a cornercorner with one BF4 tetrahedra, and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Na–F bond distances ranging from 2.25–2.39 Å. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with two equivalent NaF6 octahedra and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.41 Å) and two longer (1.42 Å) B–F bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with three equivalent NaF6 octahedra and an edgeedge with one KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent NaF6 octahedra and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–F bond distances ranging from 1.68–1.73 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three K1+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Si4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Si4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one B3+ atom.
DOI: 10.17188/1276841
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1276842
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1276843
title: Materials Data on Ta2Hg2F11 by Materials Project

description: Ta2Hg2F11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.09 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.87–2.11 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and three F1- atoms. The Hg–Hg bond length is 2.74 Å. There are a spread of Hg–F bond distances ranging from 2.81–2.96 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Hg2+ and two F1- atoms. The Hg–Hg bond length is 2.68 Å. Both Hg–F bond lengths are 3.08 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ and one Hg2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta+3.50+ atoms.
DOI: 10.17188/1276844
title: Materials Data on K3Nb2Cu3S8 by Materials Project

description: K3Cu3Nb2S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.72 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.55 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+, one Nb5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SK4NbCu octahedra. The corner-sharing octahedra tilt angles range from 0–70°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Nb5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, one Nb5+, and two Cu1+ atoms.
DOI: 10.17188/1276845
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1276846
title: Materials Data on Eu3ReO7 by Materials Project

description: Eu3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form distorted EuO6 octahedra that share corners with two equivalent EuO6 octahedra, corners with four equivalent ReO6 octahedra, and edges with two equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Eu–O bond distances ranging from 2.30–2.46 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.81 Å) Eu–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with eight equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–65°. All Re–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms.
DOI: 10.17188/1276847
title: Materials Data on Re(TeCl6)2 by Materials Project

description: Re(TeCl6)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re(TeCl6)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to six Cl1- atoms to form ReCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.37 Å) and three longer (2.38 Å) Re–Cl bond lengths. In the second Re4+ site, Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Re–Cl bond lengths are 2.38 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one ReCl6 octahedra and an edgeedge with one ReCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Re4+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Te4+ atom.
DOI: 10.17188/1276848
title: Materials Data on Rb6U5V2O23 (SG:14) 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: 10.17188/1276849
title: Materials Data on Rb15Hg16 by Materials Project

description: Rb15Hg16 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.87–4.25 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.76–3.99 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.68–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.74–3.96 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are four shorter (3.97 Å) and four longer (3.98 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to five Rb and three equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.13 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six Rb and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Rb and three equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to eight Rb and two equivalent Hg atoms.
DOI: 10.17188/1276850
title: Materials Data on Nd(CoB)4 by Materials Project

description: NdCo4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.50- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Nd–B bond lengths. Co1+ is bonded in a 4-coordinate geometry to five equivalent B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.00–2.49 Å. B+1.50- is bonded in a 5-coordinate geometry to two equivalent Nd2+, five equivalent Co1+, and one B+1.50- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1276851
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1276853
title: Materials Data on Ce3(AgSn)4 by Materials Project

description: Ce3Ag4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six equivalent Ag and four Sn atoms. There are four shorter (3.44 Å) and two longer (3.71 Å) Ce–Ag bond lengths. There are two shorter (3.08 Å) and two longer (3.27 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to eight equivalent Ag and four Sn atoms to form distorted face-sharing CeAg8Sn4 cuboctahedra. All Ce–Ag bond lengths are 3.45 Å. There are two shorter (2.88 Å) and two longer (3.12 Å) Ce–Sn bond lengths. Ag is bonded in a 9-coordinate geometry to five Ce and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.18 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Ce and four equivalent Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Ce, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.71 Å.