cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686951
title: Materials Data on Na2Zn3(PO3)4 by Materials Project

description: Na2Zn3(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Zn2+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P4+ atom.
DOI: 10.17188/1686952
title: Materials Data on RbGeBr3 by Materials Project

description: RbGeBr3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.62–4.15 Å. Ge2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. All Ge–Br bond lengths are 2.52 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to three equivalent Rb1+ and one Ge2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+ and one Ge2+ atom to form a mixture of distorted edge and corner-sharing BrRb3Ge tetrahedra.
DOI: 10.17188/1686953
title: Materials Data on LaCeMn2O6 by Materials Project

description: CeLaMn2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.24 Å) and six longer (2.83 Å) Ce–O bond lengths. La3+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.85 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (2.04 Å) and three longer (2.08 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ce3+, one La3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1686954
title: Materials Data on Lu3Cu11Si4 by Materials Project

description: Lu3Cu11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to ten Cu and five Si atoms. There are a spread of Lu–Cu bond distances ranging from 2.90–2.98 Å. There are one shorter (2.87 Å) and four longer (3.07 Å) Lu–Si bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Lu, eight Cu, and two equivalent Si atoms to form distorted CuLu2Cu8Si2 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with two equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.65 Å. Both Cu–Si bond lengths are 2.32 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three Si atoms. There are two shorter (2.67 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are one shorter (2.57 Å) and two longer (2.64 Å) Cu–Si bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Lu, six Cu, and three equivalent Si atoms. All Cu–Si bond lengths are 2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Cu atoms. In the second Si site, Si is bonded to four equivalent Lu and eight Cu atoms to form SiLu4Cu8 cuboctahedra that share corners with four equivalent CuLu2Cu8Si2 cuboctahedra, corners with four equivalent SiLu4Cu8 cuboctahedra, faces with six equivalent CuLu2Cu8Si2 cuboctahedra, and faces with six equivalent SiLu4Cu8 cuboctahedra.
DOI: 10.17188/1686955
title: Materials Data on Ca2TlAg by Materials Project

description: Ca2AgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AgTl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Ag and one Tl atom. The Ca–Ag bond length is 2.99 Å. The Ca–Tl bond length is 3.25 Å. Ag is bonded in a linear geometry to two equivalent Ca atoms. Tl is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1686956
title: Materials Data on Ca2IrN3 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: 10.17188/1686957
title: Materials Data on CaTi4(PdO4)3 by Materials Project

description: CaTi4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.61 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All Ti–O bond lengths are 2.00 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pd2+ atom.
DOI: 10.17188/1686958
title: Materials Data on CsRb2NbF6 by Materials Project

description: CsRb2NbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.80 Å. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent NbF6 octahedra. All Rb–F bond lengths are 3.49 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent Rb1+, and one Nb3+ atom.
DOI: 10.17188/1686959
title: Materials Data on TaCr3(CuS4)2 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: 10.17188/1686960
title: Materials Data on Lu3Tl5 by Materials Project

description: Lu3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Lu–Tl bond distances ranging from 3.08–3.41 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Lu–Tl bond distances ranging from 3.19–3.49 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 1-coordinate geometry to five Lu and six Tl atoms. There are two shorter (3.22 Å) and four longer (3.25 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six Lu and four Tl atoms. There are two shorter (3.24 Å) and one longer (3.31 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six Lu and four Tl atoms.
DOI: 10.17188/1686961
title: Materials Data on Np2N3 by Materials Project

description: Np2N3 is Spinel-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Np+4.50+ sites. In the first Np+4.50+ site, Np+4.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Np–N bond lengths are 2.26 Å. In the second Np+4.50+ site, Np+4.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing NpN6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.25 Å) and four longer (2.30 Å) Np–N bond lengths. N3- is bonded to four Np+4.50+ atoms to form a mixture of edge and corner-sharing NNp4 tetrahedra.
DOI: 10.17188/1686962
title: Materials Data on Mn3(O2F)2 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: 10.17188/1686963
title: Materials Data on LiCr2(PO4)2 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: 10.17188/1686964
title: Materials Data on RbNiN 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: 10.17188/1686965
title: Materials Data on CsFe(MoO4)2 by Materials Project

description: CsFe(MoO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.36 Å) and six longer (3.40 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe3+ atom.
DOI: 10.17188/1686966
title: Materials Data on NbGaOs2 by Materials Project

description: NbOs2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Nb–Os bond lengths are 2.71 Å. Os2- is bonded in a body-centered cubic geometry to four equivalent Nb2+ and four equivalent Ga2+ atoms. All Os–Ga bond lengths are 2.71 Å. Ga2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms.
DOI: 10.17188/1686967
title: Materials Data on Sr3(NiN2)2 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: 10.17188/1686968
title: Materials Data on BeH8SO8 by Materials Project

description: BeH8SO8 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Be–O bond lengths are 1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom.
DOI: 10.5517/ccdc.csd.cc14lfx2
title: CCDC 1060414: Experimental Crystal Structure Determination

description: Related Article: Raoudha Soury, Mahjoub Jabli, Tawfik A. Saleh, Wathiq Sattar Abdul-Hassan, Eric Saint-Aman, Frédérique Loiseau, Christian Philouze, Habib Nasri|2018|RSC Advances|8|20143|doi:10.1039/C8RA01134F
DOI: 10.5517/ccdc.csd.cc1k3bbb
title: CCDC 1433171: Experimental Crystal Structure Determination

description: Related Article: Analio J. Dugarte-Dugarte, Jacco van de Streek, Antonio M. dos Santos, Luke L. Daemen, Alexander A. Puretzky, Graciela Díaz de Delgado, José Miguel Delgado|2019|J.Mol.Struct.|1177|310|doi:10.1016/j.molstruc.2018.09.089
DOI: 10.5517/ccdc.csd.cc1md58g
title: CCDC 1501245: Experimental Crystal Structure Determination

description: Related Article: Analio J. Dugarte-Dugarte, Jacco van de Streek, Antonio M. dos Santos, Luke L. Daemen, Alexander A. Puretzky, Graciela Díaz de Delgado, José Miguel Delgado|2019|J.Mol.Struct.|1177|310|doi:10.1016/j.molstruc.2018.09.089
DOI: 10.17188/1686969
title: Materials Data on La6Mo8O33 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: 10.17188/1686970
title: Materials Data on FeCoSn2 by Materials Project

description: FeCoSn2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Fe bond lengths are 2.58 Å. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a distorted q6 geometry to four Co and six Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Fe–Co bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Fe–Sn bond lengths. In the third Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Fe, one Co, and six Sn atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Sn bond distances ranging from 2.58–2.65 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Fe and four Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Fe and two equivalent Co atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to three Fe and three Co atoms.
DOI: 10.5517/ccdc.csd.cc1zfcd5
title: CCDC 1830097: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Azam Hassanpoor|2019|Inorg.Chim.Acta|484|332|doi:10.1016/j.ica.2018.09.053
DOI: 10.5517/ccdc.csd.cc1zfgjd
title: CCDC 1830194: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Azam Hassanpoor|2019|Inorg.Chim.Acta|484|332|doi:10.1016/j.ica.2018.09.053
DOI: 10.5517/ccdc.csd.cc1zm895
title: CCDC 1835767: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Azam Hassanpoor, Hanie Alizadeh, Mahnaz Gohari, Alexander J. Blake|2018|J.Mol.Struct.|1171|626|doi:10.1016/j.molstruc.2018.06.063
DOI: 10.5517/ccdc.csd.cc1zyjyd
title: CCDC 1845645: Experimental Crystal Structure Determination

description: Related Article: Mauricio Acelas,  Hernando A. Camargo,  José Antonio Henao,  Vladimir V. Kouznetsov,  Arnold R. Romero Bohórquez,  Analio Dugarte-Dugarte,  José Miguel Delgado,  Graciela Díaz de Delgado|2020|J.Mol.Struct.|1215|128222|doi:10.1016/j.molstruc.2020.128222
DOI: 10.17188/1686972
title: Materials Data on Er2Nb3Ge4 by Materials Project

description: Er2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.85–3.07 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Ge bond distances ranging from 2.74–2.85 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er, four Nb, and one Ge atom. The Ge–Ge bond length is 2.76 Å.
DOI: 10.5517/ccdc.csd.cc1zyjzf
title: CCDC 1845646: Experimental Crystal Structure Determination

description: Related Article: Mauricio Acelas,  Hernando A. Camargo,  José Antonio Henao,  Vladimir V. Kouznetsov,  Arnold R. Romero Bohórquez,  Analio Dugarte-Dugarte,  José Miguel Delgado,  Graciela Díaz de Delgado|2020|J.Mol.Struct.|1215|128222|doi:10.1016/j.molstruc.2020.128222
DOI: 10.5517/ccdc.csd.cc1p2ghq
title: CCDC 1551503: Experimental Crystal Structure Determination

description: Related Article: Azam Hassanpoor, Masoud Mirzaei, Mahdi Niknam Shahrak, Anna M. Majcher|2018|Dalton Trans.|47|13849|doi:10.1039/C8DT02986E
DOI: 10.5517/ccdc.csd.cc20fmmq
title: CCDC 1860143: Experimental Crystal Structure Determination

description: Related Article: Behnaz Ramezanpour, Masoud Mirzaei, Vida Jodaian, Mahdi Niknam Shahrak, Antonio Frontera, Elies Molins|2019|Inorg.Chim.Acta|484|264|doi:10.1016/j.ica.2018.09.048
DOI: 10.5517/ccdc.csd.cc20bm22
title: CCDC 1857243: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei|2018|CSD Communication|||
description: Related Article: Behnaz Ramezanpour, Masoud Mirzaei, Vida Jodaian, Mahdi Niknam Shahrak, Antonio Frontera, Elies Molins|2019|Inorg.Chim.Acta|484|264|doi:10.1016/j.ica.2018.09.048
DOI: 10.17188/1686974
title: Materials Data on LiMnSiO4 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.cc1zbck7
title: CCDC 1827219: Experimental Crystal Structure Determination

description: Related Article: María Cecilia Dávila-Miliani, Analio Dugarte-Dugarte, Robert A. Toro, Jines E. Contreras, Hernando A. Camargo, José Antonio Henao, José Miguel Delgado, Graciela Díaz de Delgado|2020|Cryst.Growth Des.|20|4657|doi:10.1021/acs.cgd.0c00284
DOI: 10.5517/ccdc.csd.cc2184xd
title: CCDC 1884673: Experimental Crystal Structure Determination

description: Related Article: María Cecilia Dávila-Miliani, Analio Dugarte-Dugarte, Robert A. Toro, Jines E. Contreras, Hernando A. Camargo, José Antonio Henao, José Miguel Delgado, Graciela Díaz de Delgado|2020|Cryst.Growth Des.|20|4657|doi:10.1021/acs.cgd.0c00284
DOI: 10.17188/1686975
title: Materials Data on NaMnBO3 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: 10.17188/1686976
title: Materials Data on MgMnIr2 by Materials Project

description: MgMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgMnIr2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.54 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.32 Å. Ir is bonded in a linear geometry to one Mg and one Mn atom.