cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700359
title: Materials Data on Rb2HgAsCl6 by Materials Project

description: Rb2HgAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Rb–Cl bond lengths are 3.80 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.85 Å. As2+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1700360
title: Materials Data on LiCoS2 by Materials Project

description: LiCoS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.58–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve CoS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Li–S bond distances ranging from 2.57–2.62 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.28 Å. In the second Co3+ site, Co3+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve LiS6 octahedra, edges with six CoS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–S bond lengths are 2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Co3+ atoms.
DOI: 10.17188/1700361
title: Materials Data on V6O7F5 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: 10.5517/ccdc.csd.cc261gd4
title: CCDC 2027195: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.17188/1700362
title: Materials Data on Na3W by Materials Project

description: Na3W is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent W atoms to form a mixture of distorted edge and corner-sharing NaW4 cuboctahedra. All Na–W bond lengths are 3.43 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent W atoms. All Na–W bond lengths are 3.46 Å. W is bonded to twelve Na atoms to form a mixture of edge, corner, and face-sharing WNa12 cuboctahedra.
DOI: 10.5517/ccdc.csd.cc261gf5
title: CCDC 2027196: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.17188/1700363
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–S bond lengths are 2.78 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5517/ccdc.csd.cc261gg6
title: CCDC 2027197: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.5517/ccdc.csd.cc261gh7
title: CCDC 2027198: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.5517/ccdc.csd.cc261gj8
title: CCDC 2027199: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.5517/ccdc.csd.cc261gk9
title: CCDC 2027200: Experimental Crystal Structure Determination

description: Related Article: Xianghe Kong, Kongqiu Hu, Lei Mei, Qunyan Wu, Zhiwei Huang, Kang Liu, Zhifang Chai, Changming Nie, Wei-Qun Shi|2020|Chem.-Eur.J.|27|2124|doi:10.1002/chem.202004344
DOI: 10.17188/1700364
title: Materials Data on Li3Ce by Materials Project

description: Li3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ce atoms. All Li–Li bond lengths are 3.22 Å. All Li–Ce bond lengths are 3.22 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ce atoms. All Li–Ce bond lengths are 3.72 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1700365
title: Materials Data on Pr6CdFe13 by Materials Project

description: Pr6Fe13Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Cd atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.36 Å. Both Pr–Cd bond lengths are 3.41 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Cd atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Cd bond length is 3.43 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Cd is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1700366
title: Materials Data on MgTlPd2 by Materials Project

description: MgPd2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Tl ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.49 Å. Pd is bonded in a linear geometry to one Mg and one Tl atom. The Pd–Tl bond length is 2.61 Å. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1700367
title: Materials Data on KLaCr2O8 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: 10.17188/1700368
title: Materials Data on Lu2(Ga3Rh)3 by Materials Project

description: Lu2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.99–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.79 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Lu, three Rh, and three Ga atoms. There are one shorter (2.73 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Lu, three Rh, and five Ga atoms. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Rh, and six Ga atoms.
DOI: 10.17188/1700369
title: Materials Data on Mn10FeN9 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: 10.17188/1700370
title: Materials Data on Er2FeSi4 by Materials Project

description: Er2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Er–Si bond distances ranging from 2.99–3.23 Å. In the second Er3+ site, Er3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Er–Si bond distances ranging from 3.03–3.16 Å. Fe2+ is bonded to four Si2- atoms to form distorted corner-sharing FeSi4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.21 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 2-coordinate geometry to five Er3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.45 Å. In the second Si2- site, Si2- is bonded in a 2-coordinate geometry to five Er3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.40 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to six Er3+ and three Si2- atoms. Both Si–Si bond lengths are 2.37 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Er3+ and three Si2- atoms.
DOI: 10.17188/1700371
title: Materials Data on MgNb3 by Materials Project

description: MgNb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Nb atoms to form MgNb12 cuboctahedra that share corners with twelve equivalent MgNb12 cuboctahedra, edges with twenty-four equivalent NbMg4Nb8 cuboctahedra, faces with six equivalent MgNb12 cuboctahedra, and faces with twelve equivalent NbMg4Nb8 cuboctahedra. All Mg–Nb bond lengths are 2.97 Å. Nb is bonded to four equivalent Mg and eight equivalent Nb atoms to form NbMg4Nb8 cuboctahedra that share corners with twelve equivalent NbMg4Nb8 cuboctahedra, edges with eight equivalent MgNb12 cuboctahedra, edges with sixteen equivalent NbMg4Nb8 cuboctahedra, faces with four equivalent MgNb12 cuboctahedra, and faces with fourteen equivalent NbMg4Nb8 cuboctahedra. All Nb–Nb bond lengths are 2.97 Å.
DOI: 10.17188/1700372
title: Materials Data on KMoAsO6 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: 10.17188/1700373
title: Materials Data on Mg3H6SeO3 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: 10.17188/1700374
title: Materials Data on Mg2CoO4 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: 10.17188/1700375
title: Materials Data on YbGaCu4 by Materials Project

description: YbCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (2.93 Å) and twelve longer (3.25 Å) Yb–Cu bond lengths. All Yb–Ga bond lengths are 2.93 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Ga atoms to form distorted CuYb3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaYb3Cu9 cuboctahedra, corners with twelve equivalent CuYb4Ga2Cu6 cuboctahedra, edges with six equivalent CuYb3Ga3Cu6 cuboctahedra, faces with three equivalent GaYb3Cu9 cuboctahedra, and faces with twenty CuYb3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Ga bond lengths are 2.93 Å. In the second Cu site, Cu is bonded to four equivalent Yb, six Cu, and two equivalent Ga atoms to form CuYb4Ga2Cu6 cuboctahedra that share corners with four equivalent GaYb3Cu9 cuboctahedra, corners with twenty CuYb3Ga3Cu6 cuboctahedra, edges with ten equivalent CuYb4Ga2Cu6 cuboctahedra, faces with six equivalent GaYb3Cu9 cuboctahedra, and faces with sixteen CuYb3Ga3Cu6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.51 Å. Ga is bonded to three equivalent Yb and nine Cu atoms to form distorted GaYb3Cu9 cuboctahedra that share corners with twenty-one CuYb3Ga3Cu6 cuboctahedra, edges with six equivalent GaYb3Cu9 cuboctahedra, faces with two equivalent GaYb3Cu9 cuboctahedra, and faces with twenty-one CuYb3Ga3Cu6 cuboctahedra.
DOI: 10.17188/1700376
title: Materials Data on LaP3Au2 by Materials Project

description: LaAu2P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to seven Au1- and six P+0.33- atoms. There are a spread of La–Au bond distances ranging from 3.38–3.73 Å. There are a spread of La–P bond distances ranging from 2.86–3.12 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 4-coordinate geometry to three equivalent La3+ and four P+0.33- atoms. There are two shorter (2.54 Å) and two longer (2.60 Å) Au–P bond lengths. In the second Au1- site, Au1- is bonded in a distorted trigonal non-coplanar geometry to four equivalent La3+ and three P+0.33- atoms. There are two shorter (2.47 Å) and one longer (2.53 Å) Au–P bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Au1-, and one P+0.33- atom. The P–P bond length is 2.15 Å. In the second P+0.33- site, P+0.33- is bonded to one La3+, two equivalent Au1-, and one P+0.33- atom to form distorted PLaPAu2 trigonal pyramids that share corners with five equivalent PLa3Au3 octahedra and corners with two equivalent PLaPAu2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–82°. In the third P+0.33- site, P+0.33- is bonded to three equivalent La3+ and three Au1- atoms to form distorted PLa3Au3 octahedra that share corners with five equivalent PLaPAu2 trigonal pyramids and edges with four equivalent PLa3Au3 octahedra.
DOI: 10.5517/ccdc.csd.cc25x92h
title: CCDC 2023186: Experimental Crystal Structure Determination

description: Related Article: Zhonglu You, Krunoslav Prsa, Julius Mutschler, Susan N. Herringer, Jiaqi Wang, Yingying Luo, Boyang Zheng, Silvio Decurtins, Karl W. Krämer, Oliver Waldmann, Shi-Xia Liu|2020|ACS Omega|6|483|doi:10.1021/acsomega.0c04930
DOI: 10.17188/1700377
title: Materials Data on Rb2GaAgI6 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: 10.17188/1700378
title: Materials Data on CaIrN2 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: 10.17188/1700381
title: Materials Data on Cr(Fe2Sb5)2 by Materials Project

description: Cr(Fe2Sb5)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Cr6+ is bonded to six Sb+1.80- atoms to form CrSb6 octahedra that share corners with eight FeSb6 octahedra and edges with two equivalent CrSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are one shorter (2.67 Å) and five longer (2.68 Å) Cr–Sb bond lengths. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.61 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.59 Å) and four longer (2.61 Å) Fe–Sb bond lengths. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with four equivalent CrSb6 octahedra, corners with four equivalent FeSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.55–2.60 Å. In the fourth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form FeSb6 octahedra that share corners with eight equivalent CrSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.52 Å) and four longer (2.57 Å) Fe–Sb bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six Sb+1.80- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.61 Å. There are ten inequivalent Sb+1.80- sites. In the first Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the second Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to one Cr6+ and two equivalent Fe3+ atoms. In the third Sb+1.80- site, Sb+1.80- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the fifth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the sixth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the seventh Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to two equivalent Cr6+ and one Fe3+ atom. In the eighth Sb+1.80- site, Sb+1.80- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms. In the tenth Sb+1.80- site, Sb+1.80- is bonded in a 6-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1700382
title: Materials Data on KIrBr5NO2 by Materials Project

description: K2O2(IrNO)2(Br)10 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules, four potassium hydroxide molecules, and four IrNO clusters. In each IrNO cluster, Ir5+ is bonded in a single-bond geometry to one N3- atom. The Ir–N bond length is 1.78 Å. N3- is bonded in a linear geometry to one Ir5+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.5517/ccdc.csd.cc27057p
title: CCDC 2055741: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc27058q
title: CCDC 2055742: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||
DOI: 10.17188/1700383
title: Materials Data on Li3Hg by Materials Project

description: Li3Hg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Hg atoms. There are two shorter (2.90 Å) and two longer (2.94 Å) Li–Hg bond lengths. Hg is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing HgLi12 cuboctahedra.
DOI: 10.5517/ccdc.csd.cc27059r
title: CCDC 2055743: Experimental Crystal Structure Determination

description: Related Article: Peter G. Jones, Matthias Freytag, Markus Kreye, Marc D. Walter|2021|CSD Communication|||