cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276715
title: Materials Data on Ho(MnSi)2 by Materials Project

description: HoMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1276716
title: Materials Data on Cs2KEuCl6 by Materials Project

description: Cs2KEuCl6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent KCl6 octahedra, and faces with four equivalent EuCl6 octahedra. All Cs–Cl bond lengths are 4.06 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.02 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Eu3+ atom.
DOI: 10.17188/1276717
title: Materials Data on Si2Mo4P6O25 (SG:147) 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: 10.17188/1276719
title: Materials Data on La2Si4CN6 by Materials Project

description: La2Si4N6C crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted square pyramidal geometry to five N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.57 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.34–2.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.78 Å. In the second Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Si–N bond lengths are 1.72 Å. C4- is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.41 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two La3+, one Si4+, and one C4- atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent La3+ and one C4- atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one La3+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Si4+ atoms.
DOI: 10.17188/1276720
title: Materials Data on Gd2Tl by Materials Project

description: Gd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing GdGd6Tl5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.41 Å) Gd–Tl bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent Tl atoms. Both Gd–Gd bond lengths are 3.41 Å. All Gd–Tl bond lengths are 3.59 Å. Tl is bonded in a 11-coordinate geometry to eleven Gd atoms.
DOI: 10.17188/1276721
title: Materials Data on V4(P2O7)3 (SG:62) 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: 10.17188/1276723
title: Materials Data on CeTl5Fe2(NO2)12 (SG:201) 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: 10.17188/1276724
title: Materials Data on Nd5Mo3O16 (SG:222) 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: 10.17188/1276725
title: Materials Data on ZnB3Ir4 by Materials Project

description: Ir4ZnB3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.80 Å. All Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded to six B atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.24 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.16 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.81 Å. All Ir–B bond lengths are 2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight equivalent Ir and four equivalent Zn atoms to form distorted ZnZn4Ir8 cuboctahedra that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight equivalent BIr6 pentagonal pyramids, edges with eight equivalent BIr6 pentagonal pyramids, faces with eight equivalent ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight equivalent Ir atoms. There are three inequivalent B sites. In the first B site, B is bonded to six Ir atoms to form distorted BIr6 pentagonal pyramids that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight BIr6 pentagonal pyramids, edges with four equivalent ZnZn4Ir8 cuboctahedra, edges with two equivalent BIr6 pentagonal pyramids, a faceface with one ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. In the second B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.
DOI: 10.17188/1276726
title: Materials Data on Th2Cu by Materials Project

description: CuTh2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted q6 geometry to five equivalent Th and six equivalent Cu atoms. There are three shorter (3.10 Å) and two longer (3.12 Å) Th–Th bond lengths. All Th–Cu bond lengths are 3.47 Å. Cu is bonded in a 12-coordinate geometry to twelve equivalent Th and two equivalent Cu atoms. Both Cu–Cu bond lengths are 3.12 Å.
DOI: 10.17188/1276727
title: Materials Data on K3Fe5(PO4)6 (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: 10.17188/1276728
title: Materials Data on K3Nb6VO19 (SG:189) 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: 10.17188/1276729
title: Materials Data on KV4Ag11O16 (SG:61) 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: 10.17188/1276730
title: Materials Data on Li9Fe3P8O29 (SG:165) 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: 10.17188/1276731
title: Materials Data on BaV4As4O19 (SG:62) 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: 10.17188/1276732
title: Materials Data on YCu(MoO4)2 (SG:61) 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: 10.17188/1276733
title: Materials Data on CsTmCl3 by Materials Project

description: CsTmCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TmCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Tm is bonded to six equivalent Cl atoms to form TmCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.66 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tm atoms.
DOI: 10.17188/1276734
title: Materials Data on Cr3B7ClO13 (SG:29) 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: 10.17188/1276735
title: Materials Data on Pr2P3Au by Materials Project

description: Pr2AuP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven P3- atoms to form distorted PrP7 pentagonal bipyramids that share corners with three equivalent PrP6 octahedra, corners with four equivalent PPr5P octahedra, corners with four equivalent PrP7 pentagonal bipyramids, corners with two equivalent AuP4 tetrahedra, edges with three equivalent PrP6 octahedra, edges with two equivalent PrP7 pentagonal bipyramids, edges with four equivalent AuP4 tetrahedra, and faces with two equivalent PrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–116°. There are a spread of Pr–P bond distances ranging from 2.90–3.17 Å. In the second Pr3+ site, Pr3+ is bonded to six P3- atoms to form distorted PrP6 octahedra that share corners with three equivalent PrP7 pentagonal bipyramids, corners with four equivalent AuP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent PrP7 pentagonal bipyramids, and an edgeedge with one AuP4 tetrahedra. There are a spread of Pr–P bond distances ranging from 2.91–3.04 Å. Au3+ is bonded to four P3- atoms to form distorted AuP4 tetrahedra that share corners with two equivalent PPr5P octahedra, corners with four equivalent PrP6 octahedra, corners with two equivalent PrP7 pentagonal bipyramids, corners with four equivalent AuP4 tetrahedra, an edgeedge with one PrP6 octahedra, and edges with four equivalent PrP7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–99°. There are a spread of Au–P bond distances ranging from 2.49–2.84 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to four Pr3+ and two equivalent Au3+ atoms to form distorted PPr4Au2 octahedra that share corners with five equivalent PPr5P octahedra and edges with seven PPr4Au2 octahedra. The corner-sharing octahedra tilt angles range from 19–64°. In the second P3- site, P3- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent Au3+, and one P3- atom. The P–P bond length is 2.20 Å. In the third P3- site, P3- is bonded to five Pr3+ and one P3- atom to form distorted PPr5P octahedra that share corners with five equivalent PPr4Au2 octahedra, corners with four equivalent PrP7 pentagonal bipyramids, corners with two equivalent AuP4 tetrahedra, and edges with seven PPr4Au2 octahedra. The corner-sharing octahedra tilt angles range from 19–64°.
DOI: 10.17188/1276736
title: Materials Data on Al6C3N2 by Materials Project

description: Al6C3N2 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form a mixture of distorted edge and corner-sharing AlC3N tetrahedra. All Al–C bond lengths are 2.14 Å. The Al–N bond length is 1.83 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form corner-sharing AlCN3 tetrahedra. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.02 Å. In the third Al3+ site, Al3+ is bonded to four equivalent C4- atoms to form distorted AlC4 tetrahedra that share corners with ten AlCN3 tetrahedra and edges with three equivalent AlC4 tetrahedra. There are three shorter (1.93 Å) and one longer (2.21 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Al3+ atoms to form CAl6 octahedra that share corners with six equivalent NAl4 tetrahedra and edges with six equivalent CAl6 octahedra. In the second C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl6 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1276737
title: Materials Data on Rb2U(MoO5)2 (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: 10.17188/1276738
title: Materials Data on CeNiSb3 by Materials Project

description: CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.16–3.30 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.39 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.61 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.18 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Sb+1.67- atoms. There are two shorter (3.09 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.67- atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two Ni2+ atoms. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four Ni2+ atoms.
DOI: 10.17188/1276739
title: Materials Data on Mn3B7BrO13 (SG:29) 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: 10.17188/1276740
title: Materials Data on Rb4Mo21S25 by Materials Project

description: Rb4Mo21S25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.59 Å. There are four inequivalent Mo+2.19+ sites. In the first Mo+2.19+ site, Mo+2.19+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.64 Å. In the second Mo+2.19+ site, Mo+2.19+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the third Mo+2.19+ site, Mo+2.19+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the fourth Mo+2.19+ site, Mo+2.19+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Mo–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.19+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.19+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.19+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.19+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four Mo+2.19+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.19+ atoms.
DOI: 10.17188/1276741
title: Materials Data on Sr4Al6CrO16 (SG:33) 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: 10.17188/1276742
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and two longer (1.51 Å) C–C bond length. In the second C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.38 Å.
DOI: 10.17188/1276743
title: Materials Data on Cs2ZnN12 by Materials Project

description: Cs2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.61 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Cs1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted see-saw-like geometry to three Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.21 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cs1+, one Zn2+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom.