cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203458
title: Materials Data on Rb3BiSe3 by Materials Project

description: Rb3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.46 Å) and three longer (3.66 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are three shorter (3.73 Å) and three longer (3.79 Å) Rb–Se bond lengths. In the third Rb1+ site, Rb1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing RbSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are three shorter (3.47 Å) and three longer (3.66 Å) Rb–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Rb1+ and one Bi3+ atom to form a mixture of distorted face, edge, and corner-sharing SeRb6Bi pentagonal bipyramids.
DOI: 10.17188/1203459
title: Materials Data on Cd(AuF4)2 by Materials Project

description: Cd(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Cd2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cd–F bond lengths are 2.37 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Cd2+ atom.
DOI: 10.17188/1203460
title: Materials Data on Dy(CuSi)2 by Materials Project

description: DyCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 3.05 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1203461
title: Materials Data on Hg(AuF4)2 by Materials Project

description: Hg(AuF4)2 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. Hg2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Hg–F bond lengths are 2.43 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one Hg2+ atom.
DOI: 10.17188/1203462
title: Materials Data on SeF4 by Materials Project

description: SeF4 is Cubane-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeF4 clusters. Se4+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.74 Å) and two longer (1.87 Å) Se–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1203463
title: Materials Data on SiCl2 by Materials Project

description: SiCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four dichlorosilane molecules. Si is bonded in a distorted water-like geometry to two equivalent Cl atoms. Both Si–Cl bond lengths are 2.06 Å. Cl is bonded in a single-bond geometry to one Si atom.
DOI: 10.17188/1203464
title: Materials Data on Ca2AuN by Materials Project

description: Ca2AuN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to six equivalent Au1- and two equivalent N3- atoms. There are two shorter (3.21 Å) and four longer (3.27 Å) Ca–Au bond lengths. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one Au1- and four equivalent N3- atoms. The Ca–Au bond length is 3.21 Å. There are two shorter (2.42 Å) and two longer (2.52 Å) Ca–N bond lengths. Au1- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Au1- atoms. Both Au–Au bond lengths are 2.90 Å. N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1203465
title: Materials Data on Na8Si7O18 by Materials Project

description: Na8Si7O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra, faces with three equivalent NaO8 hexagonal bipyramids, and a faceface with one SiO6 octahedra. There are three shorter (2.23 Å) and three longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent SiO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.72 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with six equivalent NaO8 hexagonal bipyramids, and faces with two equivalent NaO6 octahedra. All Si–O bond lengths are 1.83 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one SiO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing ONa3Si2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom.
DOI: 10.17188/1203466
title: Materials Data on BaTe2F10 by Materials Project

description: BaTe2F10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaTe2F10 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded to twelve F1- atoms to form distorted edge-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.74–3.09 Å. Te4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.94–2.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Te4+ atom.
DOI: 10.17188/1203467
title: Materials Data on TePbF6 by Materials Project

description: PbTeF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.04 Å. Te4+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.07 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Pb2+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Te4+ atom.
DOI: 10.17188/1203468
title: Materials Data on SnCl2 by Materials Project

description: SnCl2 is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four SnCl2 ribbons oriented in the (0, 1, 0) direction. Sn2+ is bonded to five Cl1- atoms to form distorted edge-sharing SnCl5 square pyramids. There are a spread of Sn–Cl bond distances ranging from 2.63–3.13 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.
DOI: 10.17188/1203469
title: Materials Data on YCuO2 by Materials Project

description: CuYO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.30 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. O2- is bonded to three equivalent Y3+ and one Cu1+ atom to form a mixture of corner and edge-sharing OY3Cu tetrahedra.
DOI: 10.17188/1203471
title: Materials Data on Cr2P by Materials Project

description: Cr2P crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Cr sites. In the first Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with two equivalent CrP5 square pyramids, corners with ten CrP4 tetrahedra, edges with two equivalent CrP5 square pyramids, and edges with two equivalent CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.24–2.29 Å. In the second Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with two equivalent CrP5 square pyramids, corners with ten CrP4 tetrahedra, edges with two equivalent CrP5 square pyramids, and edges with two CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.29–2.42 Å. In the third Cr site, Cr is bonded to five P atoms to form distorted CrP5 square pyramids that share corners with five equivalent CrP5 square pyramids, corners with six CrP4 tetrahedra, and edges with six CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.37–2.51 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.73 Å. In the fifth Cr site, Cr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Cr–P bond lengths are 2.47 Å. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.20 Å) and four longer (2.39 Å) Cr–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.
DOI: 10.17188/1203472
title: Materials Data on Te2O3F2 by Materials Project

description: Te2O3F2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Te2O3F2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.54 Å. The Te–F bond length is 1.96 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. The Te–F bond length is 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1203473
title: Materials Data on La(SiP3)2 by Materials Project

description: LaSi2P6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen lanthanum molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.31 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.29 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the fifth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the sixth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the seventh P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a bent 120 degrees geometry to two Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms.
DOI: 10.17188/1203474
title: Materials Data on Co(SiP)3 by Materials Project

description: CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.34 Å. In the fifth Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. In the sixth Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three P3+ atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fifth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the sixth P3+ site, P3+ is bonded in an L-shaped geometry to two Si4- atoms.
DOI: 10.17188/1203475
title: Materials Data on Te4MoBr by Materials Project

description: MoTe4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Mo–Te bond distances ranging from 2.75–2.90 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. The Te–Te bond length is 2.83 Å. There are a spread of Te–Br bond distances ranging from 2.98–4.06 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. There are one shorter (3.81 Å) and one longer (4.06 Å) Te–Br bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and two equivalent Br1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.58 Å) and one longer (4.22 Å) Te–Br bond lengths. In the fourth Te+0.50- site, Te+0.50- is bonded in a 1-coordinate geometry to two equivalent Mo3+, one Te+0.50-, and three equivalent Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.30–4.15 Å. Br1- is bonded in a 2-coordinate geometry to ten Te+0.50- atoms.
DOI: 10.17188/1203476
title: Materials Data on Nb2Se4O13 by Materials Project

description: Nb2Se4O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.81–2.21 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.87 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.85 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom.
DOI: 10.17188/1203477
title: Materials Data on Cs2Au2Se3 by Materials Project

description: Cs2Au2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–3.98 Å. Au2+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Au–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Au2+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Au2+ atoms.
DOI: 10.17188/1203569
title: Materials Data on AuCN by Materials Project

description: AuCN crystallizes in the hexagonal P6mm space group. The structure is one-dimensional and consists of one AuCN ribbon oriented in the (0, 0, 1) direction. Au1- is bonded in a linear geometry to one C4+ and one N3- atom. The Au–C bond length is 1.94 Å. The Au–N bond length is 2.00 Å. C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Au1- and one C4+ atom.