cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264801
title: Materials Data on Cs2Sn2O3 by Materials Project

description: Cs2Sn2O3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Cs2Sn2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.04 Å) and one longer (3.15 Å) Cs–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Sn2+ atoms.
DOI: 10.17188/1264802
title: Materials Data on S3(NO7)2 by Materials Project

description: (NO2)2S3O10 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight hydroxylamine, n-hydroxy- molecules and four trisulfuric acid molecules.
DOI: 10.17188/1264803
title: Materials Data on Ag3AsO4 by Materials Project

description: Ag3AsO4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Ag1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.41 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing OAg3As tetrahedra.
DOI: 10.5517/ccdc.csd.cc25xlj7
title: CCDC 2023479: Experimental Crystal Structure Determination

description: Related Article: Daniel Herrera, Daniel Peral, Mercedes Cordón, J. Carles Bayon|2021|Eur.J.Inorg.Chem.|2021|354|doi:10.1002/ejic.202000887
DOI: 10.17188/1264804
title: Materials Data on K3Mn(CN)6 by Materials Project

description: K3Mn(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.86–3.02 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.30 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom.
DOI: 10.5517/ccdc.csd.cc25xlk8
title: CCDC 2023480: Experimental Crystal Structure Determination

description: Related Article: Daniel Herrera, Daniel Peral, Mercedes Cordón, J. Carles Bayon|2021|Eur.J.Inorg.Chem.|2021|354|doi:10.1002/ejic.202000887
DOI: 10.17188/1264805
title: Materials Data on Sr3(LiSb)4 by Materials Project

description: Sr3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one SrSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.89 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.48 Å) and four longer (3.50 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.50- atoms to form SrSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.36 Å) and two longer (3.40 Å) Sr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three Sr2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Sr2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å.
DOI: 10.5517/ccdc.csd.cc2591zj
title: CCDC 2004707: Experimental Crystal Structure Determination

description: Related Article: Mohammad Zafar, Rongala Ramalakshmi, Asif Ahmad, P. K. Sudhadevi Antharjanam, Sébastien Bontemps, Sylviane Sabo-Etienne, Sundargopal Ghosh|2021|Inorg.Chem.|60|1183|doi:10.1021/acs.inorgchem.0c03306
DOI: 10.5517/ccdc.csd.cc24crv4
title: CCDC 1977516: Experimental Crystal Structure Determination

description: Related Article: Mohammad Zafar, Rongala Ramalakshmi, Asif Ahmad, P. K. Sudhadevi Antharjanam, Sébastien Bontemps, Sylviane Sabo-Etienne, Sundargopal Ghosh|2021|Inorg.Chem.|60|1183|doi:10.1021/acs.inorgchem.0c03306
DOI: 10.17188/1264806
title: Materials Data on RbBi3S5 by Materials Project

description: RbBi3S5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.50 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.76–2.97 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent BiS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Bi–S bond distances ranging from 2.74–2.99 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.87–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, and edges with four equivalent SRb2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both S–S bond lengths are 2.41 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Bi3+ and one S2- atom. In the fourth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with five equivalent SRbBi5 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three SBi6 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 5–85°. In the fifth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with seven SRb2Bi3 square pyramids, edges with four SBi6 octahedra, and edges with four SRb2Bi3 square pyramids. In the sixth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with three SBi6 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three equivalent SRbBi5 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.
DOI: 10.5517/ccdc.csd.cc24lr0j
title: CCDC 1984217: Experimental Crystal Structure Determination

description: Related Article: Mohammad Zafar, Rongala Ramalakshmi, Asif Ahmad, P. K. Sudhadevi Antharjanam, Sébastien Bontemps, Sylviane Sabo-Etienne, Sundargopal Ghosh|2021|Inorg.Chem.|60|1183|doi:10.1021/acs.inorgchem.0c03306
DOI: 10.5517/ccdc.csd.cc26gwl5
title: CCDC 2040097: Experimental Crystal Structure Determination

description: Related Article: Nicolas Chrysochos, Mohsen Ahmadi, Ivan Trentin, Märt Lõkov, Sofja Tshepelevitsh, G. Matthias Ullmann, Ivo Leito, Carola Schulzke|2021|J.Mol.Struct.|1230|129867|doi:10.1016/j.molstruc.2020.129867
DOI: 10.17188/1264807
title: Materials Data on Ba2GeS4 by Materials Project

description: GeBa2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.25–3.66 Å. In the second 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 3.13–3.59 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.
DOI: 10.5517/ccdc.csd.cc26gwm6
title: CCDC 2040098: Experimental Crystal Structure Determination

description: Related Article: Nicolas Chrysochos, Mohsen Ahmadi, Ivan Trentin, Märt Lõkov, Sofja Tshepelevitsh, G. Matthias Ullmann, Ivo Leito, Carola Schulzke|2021|J.Mol.Struct.|1230|129867|doi:10.1016/j.molstruc.2020.129867
DOI: 10.5517/ccdc.csd.cc26gwn7
title: CCDC 2040099: Experimental Crystal Structure Determination

description: Related Article: Nicolas Chrysochos, Mohsen Ahmadi, Ivan Trentin, Märt Lõkov, Sofja Tshepelevitsh, G. Matthias Ullmann, Ivo Leito, Carola Schulzke|2021|J.Mol.Struct.|1230|129867|doi:10.1016/j.molstruc.2020.129867
DOI: 10.17188/1264808
title: Materials Data on Ca2IrO4 by Materials Project

description: Ca2IrO4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent IrO6 octahedra, edges with three equivalent IrO6 octahedra, edges with six equivalent CaO7 pentagonal bipyramids, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. All Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.47 Å) and three longer (2.82 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent IrO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.29–2.65 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with four equivalent CaO7 pentagonal bipyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Ir4+ atoms to form distorted OCa4Ir2 octahedra that share corners with four equivalent OCa4Ir2 octahedra, corners with four equivalent OCa4Ir trigonal bipyramids, edges with two equivalent OCa4Ir2 octahedra, edges with four equivalent OCa4Ir trigonal bipyramids, and faces with two equivalent OCa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and two equivalent Ir4+ atoms. In the third O2- site, O2- is bonded to four Ca2+ and one Ir4+ atom to form distorted OCa4Ir trigonal bipyramids that share corners with two equivalent OCa4Ir2 octahedra, corners with seven equivalent OCa4Ir trigonal bipyramids, edges with two equivalent OCa4Ir2 octahedra, and edges with five equivalent OCa4Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.5517/ccdc.csd.cc26gwp8
title: CCDC 2040100: Experimental Crystal Structure Determination

description: Related Article: Nicolas Chrysochos, Mohsen Ahmadi, Ivan Trentin, Märt Lõkov, Sofja Tshepelevitsh, G. Matthias Ullmann, Ivo Leito, Carola Schulzke|2021|J.Mol.Struct.|1230|129867|doi:10.1016/j.molstruc.2020.129867
DOI: 10.5517/ccdc.csd.cc26hbbd
title: CCDC 2040523: Experimental Crystal Structure Determination

description: Related Article: Dou-Dou Liang, Xue-Wen Yi, Han Wu, Zheng-Hui Li, Guo-Kai Wang, Gui-Guang Cheng, Tao Feng|2021|RSC Advances|11|1124|doi:10.1039/D0RA10055B
DOI: 10.17188/1264809
title: Materials Data on C2S3N2 by Materials Project

description: C2N2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.69 Å. N1- is bonded in a single-bond geometry to one C4+ and three S2- atoms. There are a spread of N–S bond distances ranging from 3.26–3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent N1- and two equivalent S2- atoms. Both S–S bond lengths are 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one C4+, two equivalent N1-, and one S2- atom.
DOI: 10.5517/ccdc.csd.cc26mc7g
title: CCDC 2044395: Experimental Crystal Structure Determination

description: Related Article: Alison L. Lambright, Yanyao Liu, Isaac A. Joyner, Kaitlyn M. Logan, M. Kevin Brown|2021|Org.Lett.|23|612|doi:10.1021/acs.orglett.0c04208
DOI: 10.17188/1264810
title: Materials Data on S4N4O3 by Materials Project

description: N3S4NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four N3S4 clusters. In each N3S4 cluster, there are three inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+3.50+ site, N+3.50+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N+3.50+ site, N+3.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.50+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.
DOI: 10.5517/ccdc.csd.cc26mc8h
title: CCDC 2044396: Experimental Crystal Structure Determination

description: Related Article: Alison L. Lambright, Yanyao Liu, Isaac A. Joyner, Kaitlyn M. Logan, M. Kevin Brown|2021|Org.Lett.|23|612|doi:10.1021/acs.orglett.0c04208
DOI: 10.17188/1264811
title: Materials Data on Zr2Fe12P7 by Materials Project

description: Zr2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Zr–Fe bond distances ranging from 2.91–3.15 Å. All Zr–P bond lengths are 2.81 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.89 Å) and three longer (3.06 Å) Zr–Fe bond lengths. All Zr–P bond lengths are 2.77 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.29 Å. In the second Fe site, Fe is bonded to one Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.25 Å. In the third Fe site, Fe is bonded to three Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZr3P4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.26 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.
DOI: 10.5517/ccdc.csd.cc26pks8
title: CCDC 2046520: Experimental Crystal Structure Determination

description: Related Article: Prakash Basnet, Gang Hong, Charles E. Hendrick, Marisa C. Kozlowski|2021|Org.Lett.|23|433|doi:10.1021/acs.orglett.0c03941
DOI: 10.17188/1264812
title: Materials Data on Rb2SbBr6 by Materials Project

description: (Rb)2SbBr6 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of sixteen rubidium molecules and eight SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Sb–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.5517/ccdc.csd.cc26pkt9
title: CCDC 2046521: Experimental Crystal Structure Determination

description: Related Article: Prakash Basnet, Gang Hong, Charles E. Hendrick, Marisa C. Kozlowski|2021|Org.Lett.|23|433|doi:10.1021/acs.orglett.0c03941
DOI: 10.5517/ccdc.csd.cc26pkwc
title: CCDC 2046523: Experimental Crystal Structure Determination

description: Related Article: Diana Vargas-Oviedo, Jaime Portilla, Mario A. Macías|2021|J.Mol.Struct.|1230|129869|doi:10.1016/j.molstruc.2020.129869
DOI: 10.17188/1264813
title: Materials Data on Sr2CuF6 by Materials Project

description: Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–2.55 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.50–2.55 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.92 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom. In the second F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cu2+ atom.
DOI: 10.5517/ccdc.csd.cc26pkxd
title: CCDC 2046524: Experimental Crystal Structure Determination

description: Related Article: Diana Vargas-Oviedo, Jaime Portilla, Mario A. Macías|2021|J.Mol.Struct.|1230|129869|doi:10.1016/j.molstruc.2020.129869
DOI: 10.5517/ccdc.csd.cc26pkyf
title: CCDC 2046525: Experimental Crystal Structure Determination

description: Related Article: Diana Vargas-Oviedo, Jaime Portilla, Mario A. Macías|2021|J.Mol.Struct.|1230|129869|doi:10.1016/j.molstruc.2020.129869
DOI: 10.17188/1264814
title: Materials Data on K3ReC4(N2O)2 by Materials Project

description: K3ReC4(N2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.88 Å) and two longer (2.93 Å) K–N bond lengths. Both K–O bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) K–N bond lengths. There are one shorter (2.85 Å) and one longer (2.90 Å) K–O bond lengths. Re5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Re–O bond lengths are 1.81 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C2+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one Re5+ atom.