cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686977
title: Materials Data on SiH12N2(O2F3)2 by Materials Project

description: (NH6O2)2SiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight NH6O2 clusters and four SiF6 clusters. In each NH6O2 cluster, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.5517/ccdc.csd.cc21vpzl
title: CCDC 1902500: Experimental Crystal Structure Determination

description: Related Article: M. Tahmasebi, M. Mirzaei, H. Eshtiagh-Hosseini, J.T. Mague, A. Bauzá, A. Frontera|2019|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|75|469|doi:10.1107/S2053229619004029
DOI: 10.17188/1686978
title: Materials Data on Er5Ge4 by Materials Project

description: Er5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.02 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.94–3.44 Å. In the third Er site, Er is bonded to six Ge atoms to form corner-sharing ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Er–Ge bond distances ranging from 2.90–3.12 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom.
DOI: 10.5517/ccdc.csd.cc22ygdx
title: CCDC 1934939: Experimental Crystal Structure Determination

description: Related Article: Maryam Bazargan, Masoud Mirzaei, Maral Aghamohamadi, Morteza Tahmasebi, Antonio Frontera|2020|J.Mol.Struct.|1202|127243|doi:10.1016/j.molstruc.2019.127243
DOI: 10.17188/1686980
title: Materials Data on H6AuN2ClO4 by Materials Project

description: AuN2H6ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AuN2H6 clusters and four ClO4 clusters. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Au–N bond lengths are 2.08 Å. N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N1+ atoms. Both Au–N bond lengths are 2.08 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1686981
title: Materials Data on Li10Fe23O32 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: 10.17188/1686982
title: Materials Data on Ba2Ti3AlO7 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: 10.17188/1686983
title: Materials Data on V3NiO6 by Materials Project

description: V3NiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (1.96 Å) and three longer (2.06 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are three shorter (1.99 Å) and three longer (2.08 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.98 Å) and three longer (2.09 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are three shorter (2.04 Å) and three longer (2.16 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OV3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.
DOI: 10.5517/ccdc.csd.cc1ppk86
title: CCDC 1569848: Experimental Crystal Structure Determination

description: Related Article: Jun-Yi Li, Qiu-Ling Xu, Si-Yu Ye, Liang Tong, Xiang Chen, Li-Zhuang Chen|2021|Chem.Commun.|57|943|doi:10.1039/D0CC07377F
DOI: 10.5517/ccdc.csd.cc1p5949
title: CCDC 1554220: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.17188/1686984
title: Materials Data on Cs2CdBr4 by Materials Project

description: Cs2CdBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.62–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.69–3.95 Å. Cd2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Cd–Br bond distances ranging from 2.59–2.64 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Cs1+ and one Cd2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom. In the third Br1- site, Br1- is bonded to four Cs1+ and one Cd2+ atom to form a mixture of distorted corner and edge-sharing BrCs4Cd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cd2+ atom.
DOI: 10.5517/ccdc.csd.cc1p59dk
title: CCDC 1554228: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.5517/ccdc.csd.cc1p5927
title: CCDC 1554218: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.5517/ccdc.csd.cc1p5938
title: CCDC 1554219: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.17188/1686985
title: Materials Data on Al2CoP3NO14 by Materials Project

description: (CoAl2P3O14)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAl2P3O14 framework. In the CoAl2P3O14 framework, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.78–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO5 trigonal bipyramids and an edgeedge with one CoO6 octahedra. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.5517/ccdc.csd.cc1p59fl
title: CCDC 1554229: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.5517/ccdc.csd.cc23q5wx
title: CCDC 1957739: Experimental Crystal Structure Determination

description: Related Article: Rongkai Du, Juan Xu, Jing Li, Lei Zhang, Lifeng Ning, Shan Li|2021|New J.Chem.|45|1474|doi:10.1039/D0NJ05052K
DOI: 10.17188/1686986
title: Materials Data on Ce2ThO6 by Materials Project

description: ThCe2O6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.40 Å) and two longer (2.44 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.5517/ccdc.csd.cc23q5xy
title: CCDC 1957740: Experimental Crystal Structure Determination

description: Related Article: Rongkai Du, Juan Xu, Jing Li, Lei Zhang, Lifeng Ning, Shan Li|2021|New J.Chem.|45|1474|doi:10.1039/D0NJ05052K
DOI: 10.5517/ccdc.csd.cc23q5yz
title: CCDC 1957741: Experimental Crystal Structure Determination

description: Related Article: Rongkai Du, Juan Xu, Jing Li, Lei Zhang, Lifeng Ning, Shan Li|2021|New J.Chem.|45|1474|doi:10.1039/D0NJ05052K
DOI: 10.17188/1686987
title: Materials Data on KThTi2O6 by Materials Project

description: KThTi2O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.99 Å) K–O bond lengths. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with four equivalent ThO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.60 Å) and four longer (2.80 Å) Th–O bond lengths. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Th4+ and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OK4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5517/ccdc.csd.cc21m8lk
title: CCDC 1895358: Experimental Crystal Structure Determination

description: Related Article: Banafsheh Vahdani Alviri, Mehrdad Pourayoubi, Arie van der Lee|2019|CSD Communication|||
description: Related Article: B. Vahdani Alviri, M. Pourayoubi, A.A. Abdul Salam, M. Nečas, A. van der Lee, A. Chithran, K. Damodaran|2020|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|76|104|doi:10.1107/S2053229619016619
DOI: 10.5517/ccdc.csd.cc2453hy
title: CCDC 1971119: Experimental Crystal Structure Determination

description: Related Article: B. Vahdani Alviri, M. Pourayoubi, A.A. Abdul Salam, M. Nečas, A. van der Lee, A. Chithran, K. Damodaran|2020|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|76|104|doi:10.1107/S2053229619016619
DOI: 10.17188/1686988
title: Materials Data on Ca3Fe3N5 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: 10.17188/1686989
title: Materials Data on LiLa6Mn3O14 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.cc1p59hn
title: CCDC 1554231: Experimental Crystal Structure Determination

description: Related Article: Masoud Mirzaei, Fereshteh Sadeghi, Kresimir Molcanov, Jan K. Zare¸ba, Rosa M. Gomila, Antonio Frontera|2020|Cryst.Growth Des.|20|1738|doi:10.1021/acs.cgd.9b01475
DOI: 10.17188/1686990
title: Materials Data on NbCrS5 by Materials Project

description: NbCrS5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbCrS5 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.63 Å. Cr5+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.29–2.47 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr5+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb5+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing SNb3Cr trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cr5+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S2- atom.
DOI: 10.5517/ccdc.csd.cc23ys0w
title: CCDC 1965028: Experimental Crystal Structure Determination

description: Related Article: M. Mirzaei, M. Tahmasebi, J.T. Mague|2020|Acta Crystallogr.,Sect.E:Cryst.Commun.|76|518|doi:10.1107/S2056989020002935
DOI: 10.17188/1686991
title: Materials Data on CaMn2(H2O3)4 by Materials Project

description: CaMn2(H2O3)4 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of two CaMn2(H2O3)4 ribbons oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.50 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.60–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.5517/ccdc.csd.cc24v9jv
title: CCDC 1991487: Experimental Crystal Structure Determination

description: Related Article: F.H. Agnimonhan, E.-E. Bendeif, L.A. Akanni, A.F. Gbaguidi, E. Martin, E. Wenger, C. Lecomte|2020|Acta Crystallogr.,Sect.E:Cryst.Commun.|76|581|doi:10.1107/S2056989020003977
DOI: 10.17188/1686992
title: Materials Data on CrCo2N3 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: 10.17188/1686993
title: Materials Data on LiClO7 by Materials Project

description: LiO3ClO4 is Bismuth triodide-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ClO4 clusters and two LiO3 ribbons oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each LiO3 ribbon, Li is bonded to six O atoms to form distorted face-sharing LiO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Li atoms. In the second O site, O is bonded in an L-shaped geometry to two equivalent Li atoms.
DOI: 10.5517/ccdc.csd.cc2183v9
title: CCDC 1884640: 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