cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696246
title: Materials Data on NaY(BH4)4 by Materials Project

description: NaY(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.39 Å) and four longer (2.63 Å) Na–H bond lengths. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.31–2.36 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1696248
title: Materials Data on Th2Br5 by Materials Project

description: Th2Br5 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th2Br5 frameworks. Th is bonded to five Br atoms to form corner-sharing ThBr5 square pyramids. There are four shorter (2.93 Å) and one longer (3.05 Å) Th–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.
DOI: 10.17188/1696249
title: Materials Data on Lu4Rh by Materials Project

description: Lu4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Rh clusters. Lu is bonded in a single-bond geometry to one Rh atom. The Lu–Rh bond length is 2.54 Å. Rh is bonded in a tetrahedral geometry to four equivalent Lu atoms.
DOI: 10.5517/ccdc.csd.cc265ff8
title: CCDC 2031009: Experimental Crystal Structure Determination

description: Related Article: Hui Liu, Xiaochao Shi|2021|Inorg.Chem.|60|705|doi:10.1021/acs.inorgchem.0c02741
DOI: 10.5517/ccdc.csd.cc265fd7
title: CCDC 2031008: Experimental Crystal Structure Determination

description: Related Article: Hui Liu, Xiaochao Shi|2021|Inorg.Chem.|60|705|doi:10.1021/acs.inorgchem.0c02741
DOI: 10.5517/ccdc.csd.cc26g0pd
title: CCDC 2039263: Experimental Crystal Structure Determination

description: Related Article: Arun Yadav, Dileep Kumar, Manish Kumar Mishra, Deeksha, Chandra Bhushan Tripathi|2021|J.Org.Chem.|86|2000|doi:10.1021/acs.joc.0c02675
DOI: 10.5517/ccdc.csd.cc26gc46
title: CCDC 2039587: Experimental Crystal Structure Determination

description: Related Article: Ram R. R. Prasad, Charlotte Pleass, Amber L. Rigg, David B. Cordes, Magdalena M. Lozinska, Veselina M. Georgieva, Frank Hoffmann, Alexandra M. Z. Slawin, Paul A. Wright|2021|CrystEngComm|23|804|doi:10.1039/D0CE01593H
DOI: 10.17188/1696251
title: Materials Data on Sr3LiAs2H by Materials Project

description: LiSr3As2H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three As3- and one H1- atom to form distorted LiAs3H trigonal pyramids that share corners with three equivalent SrAs5H octahedra, corners with two equivalent LiAs3H trigonal pyramids, and edges with three equivalent SrAs5H octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are two shorter (2.65 Å) and one longer (2.69 Å) Li–As bond lengths. The Li–H bond length is 2.08 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five As3- and one H1- atom. There are a spread of Sr–As bond distances ranging from 3.20–3.44 Å. The Sr–H bond length is 2.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four As3- and two equivalent H1- atoms. There are a spread of Sr–As bond distances ranging from 3.20–3.28 Å. Both Sr–H bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded to five As3- and one H1- atom to form distorted SrAs5H octahedra that share corners with three equivalent LiAs3H trigonal pyramids, edges with four equivalent SrAs5H octahedra, and edges with three equivalent LiAs3H trigonal pyramids. There are one shorter (3.25 Å) and four longer (3.28 Å) Sr–As bond lengths. The Sr–H bond length is 2.62 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to one Li1+ and seven Sr2+ atoms. In the second As3- site, As3- is bonded in a 2-coordinate geometry to two equivalent Li1+ and seven Sr2+ atoms. H1- is bonded to one Li1+ and four Sr2+ atoms to form corner-sharing HSr4Li trigonal bipyramids.
DOI: 10.5517/ccdc.csd.cc26gc57
title: CCDC 2039588: Experimental Crystal Structure Determination

description: Related Article: Ram R. R. Prasad, Charlotte Pleass, Amber L. Rigg, David B. Cordes, Magdalena M. Lozinska, Veselina M. Georgieva, Frank Hoffmann, Alexandra M. Z. Slawin, Paul A. Wright|2021|CrystEngComm|23|804|doi:10.1039/D0CE01593H
DOI: 10.5517/ccdc.csd.cc26gc68
title: CCDC 2039589: Experimental Crystal Structure Determination

description: Related Article: Ram R. R. Prasad, Charlotte Pleass, Amber L. Rigg, David B. Cordes, Magdalena M. Lozinska, Veselina M. Georgieva, Frank Hoffmann, Alexandra M. Z. Slawin, Paul A. Wright|2021|CrystEngComm|23|804|doi:10.1039/D0CE01593H
DOI: 10.17188/1696252
title: Materials Data on Tm2AlRu by Materials Project

description: Tm2RuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Al atoms. All Tm–Ru bond lengths are 2.99 Å. All Tm–Al bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.5517/ccdc.csd.cc26gc79
title: CCDC 2039590: Experimental Crystal Structure Determination

description: Related Article: Ram R. R. Prasad, Charlotte Pleass, Amber L. Rigg, David B. Cordes, Magdalena M. Lozinska, Veselina M. Georgieva, Frank Hoffmann, Alexandra M. Z. Slawin, Paul A. Wright|2021|CrystEngComm|23|804|doi:10.1039/D0CE01593H
DOI: 10.17632/mt7h7mb5zs.1
title: antisaccade_ESS_PSQI

description: antisaccade ESS PSQI
DOI: 10.5517/ccdc.csd.cc26gc8b
title: CCDC 2039591: Experimental Crystal Structure Determination

description: Related Article: Ram R. R. Prasad, Charlotte Pleass, Amber L. Rigg, David B. Cordes, Magdalena M. Lozinska, Veselina M. Georgieva, Frank Hoffmann, Alexandra M. Z. Slawin, Paul A. Wright|2021|CrystEngComm|23|804|doi:10.1039/D0CE01593H
DOI: 10.17188/1696253
title: Materials Data on Pr(SiP3)2 by Materials Project

description: PrSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen phosphine molecules; sixteen praseodymium molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.30 Å. In the second Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. In the third Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the fourth Si4- site, Si4- is bonded to four P+0.83+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.28 Å. There are twelve inequivalent P+0.83+ sites. In the first P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the second P+0.83+ site, P+0.83+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the third P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P+0.83+ site, P+0.83+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P+0.83+ site, P+0.83+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.5517/ccdc.csd.cc260qyx
title: CCDC 2026499: Experimental Crystal Structure Determination

description: Related Article: Elvira R. Zaitseva, Alexander Yu. Smirnov, Ivan N. Myasnyanko, Konstantin S. Mineev, Anatolii I. Sokolov, Tatyana N. Volkhina, Andrey A. Mikhaylov, Nadezhda S. Baleeva, Mikhail S. Baranov|2021|New J.Chem.|45|1805|doi:10.1039/D0NJ05738J
DOI: 10.5517/ccdc.csd.cc26gm4g
title: CCDC 2039835: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.17188/1696254
title: Materials Data on PrNi4B by Materials Project

description: PrNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Pr–Ni bond lengths are 2.94 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Pr–Ni bond lengths are 2.93 Å. All Pr–B bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ni atoms.
DOI: 10.5517/ccdc.csd.cc26gm5h
title: CCDC 2039836: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.5517/ccdc.csd.cc26gm6j
title: CCDC 2039837: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.5517/ccdc.csd.cc26gm7k
title: CCDC 2039838: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.5517/ccdc.csd.cc26gm8l
title: CCDC 2039839: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.5517/ccdc.csd.cc26gm9m
title: CCDC 2039840: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.5517/ccdc.csd.cc26gmbn
title: CCDC 2039841: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.17188/1696256
title: Materials Data on H3S by Materials Project

description: SH3 is High-temperature superconductor structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two SH3 frameworks. H+0.33+ is bonded in a linear geometry to two equivalent S1- atoms. Both H–S bond lengths are 1.82 Å. S1- is bonded to six equivalent H+0.33+ atoms to form corner-sharing SH6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.5517/ccdc.csd.cc26gmcp
title: CCDC 2039842: Experimental Crystal Structure Determination

description: Related Article: Robert Strothmann, Steven van Terwingen, Irmgard Kalf, Ulli Englert|2021|CrystEngComm|23|841|doi:10.1039/D0CE01559H
DOI: 10.17188/1696257
title: Materials Data on AcCe3 by Materials Project

description: AcCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Ce atoms to form AcCe12 cuboctahedra that share corners with twelve equivalent AcCe12 cuboctahedra, edges with twenty-four equivalent CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve equivalent CeAc4Ce8 cuboctahedra. All Ac–Ce bond lengths are 3.52 Å. Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen equivalent CeAc4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.52 Å.
DOI: 10.5517/ccdc.csd.cc26gsl2
title: CCDC 2040004: Experimental Crystal Structure Determination

description: Related Article: Ming Yue Fan, Peng Fu, Jiao Li, Zhong Min Su, Xiao Li, Qing Qing Pan, Xiao Li Hu|2021|CrystEngComm|23|929|doi:10.1039/D0CE01581D
DOI: 10.5517/ccdc.csd.cc26h6db
title: CCDC 2040401: Experimental Crystal Structure Determination

description: Related Article: Madhusudan Shit, Suvendu Maity, Sachinath Bera, Prafullya Kumar Mudi, Bhaskar Biswas, Thomas Weyhermüller, Prasanta Ghosh|2021|New J.Chem.|45|2221|doi:10.1039/D0NJ05238H
DOI: 10.5517/ccdc.csd.cc26hn2g
title: CCDC 2040825: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.17188/1696258
title: Materials Data on Mg2TeSe by Materials Project

description: Mg2TeSe is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing MgTeSe3 tetrahedra. The Mg–Te bond length is 2.80 Å. All Mg–Se bond lengths are 2.67 Å. In the second Mg2+ site, Mg2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing MgTe3Se tetrahedra. All Mg–Te bond lengths are 2.77 Å. The Mg–Se bond length is 2.60 Å. Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SeMg4 tetrahedra. Se2- is bonded to four Mg2+ atoms to form SeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SeMg4 tetrahedra.
DOI: 10.5517/ccdc.csd.cc26hn3h
title: CCDC 2040826: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.5517/ccdc.csd.cc26hn4j
title: CCDC 2040827: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.5517/ccdc.csd.cc26hn5k
title: CCDC 2040828: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.5517/ccdc.csd.cc26hn6l
title: CCDC 2040829: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.17188/1696259
title: Materials Data on Sr3NbO6 by Materials Project

description: Sr3NbO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.09 Å. In the second Sr site, Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.36 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O is bonded in a distorted linear geometry to five Sr and one Nb atom.
DOI: 10.5517/ccdc.csd.cc26hn7m
title: CCDC 2040830: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.5517/ccdc.csd.cc26hn8n
title: CCDC 2040831: Experimental Crystal Structure Determination

description: Related Article: Christophe Kahlfuss, Eliot Starck, Elsa Tufenkjian, Nathalie Kyritsakas, Abdelaziz Jouaiti, Stéphane A. Baudron, Mir Wais Hosseini, Véronique Bulach|2021|CrystEngComm|23|944|doi:10.1039/D0CE01661F
DOI: 10.17188/1696261
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.78–3.24 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–15°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1696262
title: Materials Data on ScFe2 by Materials Project

description: ScFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Sc and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Sc and six Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1696266
title: Materials Data on Li2Co2SnO6 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: 10.17188/1696268
title: Materials Data on SrCeCuSe3 by Materials Project

description: SrCeCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with three equivalent CeSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with five equivalent CeSe7 pentagonal bipyramids, edges with six equivalent SrSe7 pentagonal bipyramids, and edges with three equivalent CuSe4 tetrahedra. There are a spread of Sr–Se bond distances ranging from 3.08–3.24 Å. Ce3+ is bonded to seven Se2- atoms to form distorted CeSe7 pentagonal bipyramids that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with four equivalent CeSe7 pentagonal bipyramids, edges with two equivalent CeSe7 pentagonal bipyramids, edges with five equivalent SrSe7 pentagonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and faces with two equivalent CeSe7 pentagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.04–3.09 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with three equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent CeSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Ce3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded to one Sr2+, four equivalent Ce3+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeSrCe4Cu octahedra. The corner-sharing octahedral tilt angles are 22°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one Ce3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1696269
title: Materials Data on SrFe2(P2O7)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