cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277942
title: Materials Data on CsTb2Cu3Se5 by Materials Project

description: CsTb2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.52–3.65 Å. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one TbSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent TbSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Tb–Se bond distances ranging from 2.85–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TbSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent TbSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–61°. There are a spread of Cu–Se bond distances ranging from 2.50–2.57 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent TbSe6 octahedra. There are two shorter (2.38 Å) and two longer (2.82 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded to one Cs1+, three equivalent Tb3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsTb3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1277943
title: Materials Data on Ba2PrRuO6 by Materials Project

description: Ba2PrRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.35 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pr–O bond lengths are 2.35 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Ru–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ru5+ atom.
DOI: 10.17188/1277944
title: Materials Data on Bi2AuO5 by Materials Project

description: AuBi2O5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Au2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.01 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Au2+ and three equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi4+ atoms to form edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1277945
title: Materials Data on ZrCo3B2 by Materials Project

description: ZrCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of one Zr2(Co3B2)3 framework and three zirconium molecules. In the Zr2(Co3B2)3 framework, Zr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.66 Å. There are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.05 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.21 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Zr2+, six Co+1.33+, and one B3- atom. The B–B bond length is 2.10 Å.
DOI: 10.17188/1277946
title: Materials Data on Ag4Te(NO3)2 by Materials Project

description: (Ag2NO3)2Te crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four tellurium molecules and one Ag2NO3 framework. In the Ag2NO3 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.62 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.73 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N1+ atom.
DOI: 10.17188/1277947
title: Materials Data on ErCo(CN)6 by Materials Project

description: CoEr(CN)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cobalt molecules and two Er(CN)6 clusters. In each Er(CN)6 cluster, Er3+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Er–N bond lengths are 2.33 Å. C+2.33+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Er3+ and one C+2.33+ atom.
DOI: 10.17188/1277948
title: Materials Data on Ba2CoSi2O7 (SG:15) 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: 10.17188/1277949
title: Materials Data on Ba(Cu5P2)2 by Materials Project

description: Ba(Cu5P2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.33 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted water-like geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.91 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.33 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.43 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.50 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.54 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are two shorter (2.33 Å) and one longer (2.40 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and eight Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu1+ atoms.
DOI: 10.17188/1277950
title: Materials Data on LuNiBC by Materials Project

description: LuNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are one shorter (2.35 Å) and four longer (2.48 Å) Lu–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Lu3+ and one B3- atom to form distorted CLu5B octahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CLu5B octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1277951
title: Materials Data on KSb(MoO4)2 by Materials Project

description: KSbMo2O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.81 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.89 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.49 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Sb3+ atom.
DOI: 10.17188/1277952
title: Materials Data on Gd2Br3 by Materials Project

description: Gd2Br3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd2Br3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Br atoms. There are a spread of Gd–Br bond distances ranging from 2.90–3.05 Å. In the second Gd site, Gd is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Gd–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to three Gd atoms. In the third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.
DOI: 10.17188/1277953
title: Materials Data on NbSe2 (SG:63) 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: 10.17188/1277954
title: Materials Data on CaCu(Si2O5)2 by Materials Project

description: CaCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.69 Å) Ca–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1277955
title: Materials Data on Ni2GeP by Materials Project

description: Ni2GeP crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to four equivalent Ge and two equivalent P atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.51 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent P atoms. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ge bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.65 Å. Ge is bonded in a 8-coordinate geometry to six Ni atoms. P is bonded in a 7-coordinate geometry to six Ni atoms.
DOI: 10.17188/1277956
title: Materials Data on Ba5Fe4S11 by Materials Project

description: Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.62 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe3+ atoms.
DOI: 10.17188/1277957
title: Materials Data on UMoO5 by Materials Project

description: UMoO5 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. U4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.43 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1277958
title: Materials Data on Cu2S by Materials Project

description: Cu2S crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.
DOI: 10.17188/1277959
title: Materials Data on Pr4NiI5 by Materials Project

description: Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four Pr atoms.
DOI: 10.17188/1277960
title: Materials Data on UB4 by Materials Project

description: UB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to eighteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.67–2.97 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted trigonal planar geometry to six equivalent U6+ and three B+1.50- atoms. There is two shorter (1.68 Å) and one longer (1.73 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to four equivalent U6+ and five B+1.50- atoms. There is one shorter (1.58 Å) and four longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U6+ and five B+1.50- atoms. Both B–B bond lengths are 1.82 Å.
DOI: 10.17188/1277961
title: Materials Data on CsCdCl3 by Materials Project

description: CsCdCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven CdCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.94 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight CdCl6 octahedra. There are six shorter (3.79 Å) and six longer (3.83 Å) Cs–Cl bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent CdCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one CdCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.66 Å) and three longer (2.69 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form CdCl6 octahedra that share corners with six equivalent CdCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Cd–Cl bond lengths are 2.66 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1277962
title: Materials Data on PbCN2 by Materials Project

description: PbCN2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two PbCN2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to five N3- atoms to form distorted edge-sharing PbN5 square pyramids. There are a spread of Pb–N bond distances ranging from 2.39–2.78 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.22 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.