cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691191
title: Materials Data on Li16(CoO4)3 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: 10.17188/1691192
title: Materials Data on NaMnPCO7 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: 10.17188/1691193
title: Materials Data on MgFe(CO3)2 by Materials Project

description: MgFe(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 2.12 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 2.18 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe2+, and one C4+ atom.
DOI: 10.17188/1691195
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: 10.17188/1691196
title: Materials Data on Gd2MgNi2 by Materials Project

description: Gd2Ni2Mg crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.94 Å. Gd is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Gd–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Gd, and one Ni atom. The Ni–Ni bond length is 2.50 Å.
DOI: 10.17188/1691197
title: Materials Data on CaMg by Materials Project

description: MgCa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and eight Mg atoms to form distorted CaCa4Mg8 cuboctahedra that share corners with six equivalent CaCa4Mg8 cuboctahedra, edges with fourteen CaCa4Mg8 cuboctahedra, and faces with eight equivalent CaCa5Mg7 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.69 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.70 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with twelve equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa4Mg8 cuboctahedra, and faces with eight CaCa4Mg8 cuboctahedra. There are one shorter (3.49 Å) and two longer (3.58 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.64 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.
DOI: 10.5517/ccdc.csd.cc20243c
title: CCDC 1849091: Experimental Crystal Structure Determination

description: Related Article: Michael Benjamin, Devaraj Manoj, Manickavasakam Karnan, Duraisamy Saravanakumar, Kathavarayan Thenmozhi, Katsuhiko Ariga, Marappan Sathish, Sellappan Senthilkumar|2021|J.Colloid Interface Sci.|588|221|doi:10.1016/j.jcis.2020.12.033
DOI: 10.17188/1691198
title: Materials Data on InSiN2 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: 10.17188/1691199
title: Materials Data on Rb3ScF6 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: 10.17188/1691200
title: Materials Data on HgC8(I2N)2 by Materials Project

description: HgC6NI4C2N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four aziridine molecules and four HgC6NI4 ribbons oriented in the (1, 0, 0) direction. In each HgC6NI4 ribbon, Hg2+ is bonded in a distorted trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.69–3.69 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.29 Å) and one longer (1.32 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.27 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.19 Å. In the sixth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one I1- atom. The C–I bond length is 1.97 Å. N3- is bonded in a distorted single-bond geometry to one C1+ and one I1- atom. The N–I bond length is 2.69 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C1+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Hg2+, one C1+, and one N3- atom. In the fourth I1- site, I1- is bonded in a water-like geometry to one Hg2+ and one C1+ atom.
DOI: 10.17188/1691201
title: Materials Data on MgCr2O4 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.cc23g480
title: CCDC 1950001: Experimental Crystal Structure Determination

description: Related Article: Alexander Yu. Belyy, Dmitry N. Platonov, Rinat F. Salikov, Konstantin P. Trainov, Michael G. Medvedev, Yuriy N. Luponosov, Evgeniya A. Svidchenko, Yury V. Tomilov|2021|Dyes Pigm.|187|109107|doi:10.1016/j.dyepig.2020.109107
DOI: 10.17188/1691202
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 1.83–3.10 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.51 Å) and one longer (3.19 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.11 Å. There are one shorter (2.52 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.94–2.88 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.38 Å. The Mg–Si bond length is 2.49 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.09 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.96 Å. There are one shorter (2.11 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to four Mg and one Si atom. The Si–Si bond length is 2.07 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg atoms. In the third Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to three Mg atoms. In the fifth Si site, Si is bonded in a 3-coordinate geometry to four Mg and one Si atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms.
DOI: 10.5517/ccdc.csd.cc23g491
title: CCDC 1950002: Experimental Crystal Structure Determination

description: Related Article: Alexander Yu. Belyy, Dmitry N. Platonov, Rinat F. Salikov, Konstantin P. Trainov, Michael G. Medvedev, Yuriy N. Luponosov, Evgeniya A. Svidchenko, Yury V. Tomilov|2021|Dyes Pigm.|187|109107|doi:10.1016/j.dyepig.2020.109107
DOI: 10.17188/1691204
title: Materials Data on KAlF4 by Materials Project

description: KAlF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.75–2.82 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.80–2.94 Å. Al3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Al–F bond distances ranging from 1.76–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom.
DOI: 10.5517/ccdc.csd.cc23gqdq
title: CCDC 1950563: Experimental Crystal Structure Determination

description: Related Article: Alexander Yu. Belyy, Dmitry N. Platonov, Rinat F. Salikov, Konstantin P. Trainov, Michael G. Medvedev, Yuriy N. Luponosov, Evgeniya A. Svidchenko, Yury V. Tomilov|2021|Dyes Pigm.|187|109107|doi:10.1016/j.dyepig.2020.109107
DOI: 10.17188/1691205
title: Materials Data on BaSrSi4 by Materials Project

description: BaSrSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.35–3.54 Å. Sr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sr–Si bond distances ranging from 3.34–3.60 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to two equivalent Ba, three equivalent Sr, and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Ba, one Sr, and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Ba, three equivalent Sr, and three Si atoms. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1691206
title: Materials Data on CoCBrN4O3 by Materials Project

description: CoCN4O3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CoCN4O3Br ribbons oriented in the (1, 0, 0) direction. Co3+ is bonded in a distorted octahedral geometry to four N+1.50- and two equivalent O2- atoms. There is three shorter (1.75 Å) and one longer (2.07 Å) Co–N bond length. Both Co–O bond lengths are 2.44 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.19 Å) and two longer (1.39 Å) C–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one Co3+ atom. In the second N+1.50- site, N+1.50- is bonded in a trigonal non-coplanar geometry to one Co3+ and two equivalent O2- atoms. Both N–O bond lengths are 1.48 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Co3+ and one Br5+ atom. The N–Br bond length is 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co3+, one C4+, and one N+1.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Br5+ is bonded in a 2-coordinate geometry to two equivalent N+1.50- atoms.
DOI: 10.5517/ccdc.csd.cc248x4h
title: CCDC 1974766: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.17188/1691208
title: Materials Data on Li2MnCrO4 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: 10.17188/1691209
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form CaH12 cuboctahedra that share edges with four equivalent CaH12 cuboctahedra and edges with six equivalent BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.32–2.60 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.
DOI: 10.5517/ccdc.csd.cc248x6k
title: CCDC 1974768: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.17188/1691210
title: Materials Data on LiVGeO5 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: 10.17188/1691211
title: Materials Data on Cd3(BO2)7 by Materials Project

description: Cd3(BO2)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cd is bonded to five O atoms to form CdO5 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.31 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.
DOI: 10.5517/ccdc.csd.cc248x7l
title: CCDC 1974769: Experimental Crystal Structure Determination

description: Related Article: Ayan Das, Tuhin Ganguly, Amit Majumdar|2021|Inorg.Chem.|60|944|doi:10.1021/acs.inorgchem.0c03068
DOI: 10.17188/1691212
title: Materials Data on SbPtS by Materials Project

description: PtSbS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt5+ is bonded to three equivalent Sb3- and three equivalent S2- atoms to form PtSb3S3 octahedra that share corners with twelve equivalent PtSb3S3 octahedra, corners with three equivalent SbPt3S tetrahedra, and corners with three equivalent SSbPt3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Pt–Sb bond lengths are 2.66 Å. All Pt–S bond lengths are 2.59 Å. Sb3- is bonded to three equivalent Pt5+ and one S2- atom to form SbPt3S tetrahedra that share corners with three equivalent PtSb3S3 octahedra, corners with six equivalent SbPt3S tetrahedra, and corners with nine equivalent SSbPt3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The Sb–S bond length is 2.54 Å. S2- is bonded to three equivalent Pt5+ and one Sb3- atom to form SSbPt3 tetrahedra that share corners with three equivalent PtSb3S3 octahedra, corners with six equivalent SSbPt3 tetrahedra, and corners with nine equivalent SbPt3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.5517/ccdc.csd.cc249r5d
title: CCDC 1975573: Experimental Crystal Structure Determination

description: Related Article: Sumaira Abbas, Imtiaz-ud-Din, Mehwish Mehmood, M. Khawar Rauf, S. Sikander Azam, Ihsan-ul Haq, M. Nawaz Tahir, Nousheen Parvaiz|2021|J.Mol.Struct.|1230|129870|doi:10.1016/j.molstruc.2021.129870
DOI: 10.5517/ccdc.csd.cc24fhlp
title: CCDC 1979182: Experimental Crystal Structure Determination

description: Related Article: Sergey V. Timofeev, Olga B. Zhidkova, Kyrill Yu. Suponitsky, Aleksei A. Anisimov, Igor B. Sivaev, Hong Yan, Vladimir I. Bregadze|2021|Inorg.Chim.Acta|518|120243|doi:10.1016/j.ica.2020.120243
DOI: 10.17188/1691213
title: Materials Data on BaCa2In6O12 by Materials Project

description: BaCa2In6O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve InO6 octahedra, edges with three equivalent InO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–74°. There are three shorter (2.41 Å) and three longer (2.42 Å) Ca–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.20–2.29 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, edges with four InO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of In–O bond distances ranging from 2.16–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OCa2In3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OCa2In3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three In3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three In3+ atoms.
DOI: 10.5517/ccdc.csd.cc24fhmq
title: CCDC 1979183: Experimental Crystal Structure Determination

description: Related Article: Sergey V. Timofeev, Olga B. Zhidkova, Kyrill Yu. Suponitsky, Aleksei A. Anisimov, Igor B. Sivaev, Hong Yan, Vladimir I. Bregadze|2021|Inorg.Chim.Acta|518|120243|doi:10.1016/j.ica.2020.120243
DOI: 10.17188/1691214
title: Materials Data on KLi3 by Materials Project

description: KLi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Li atoms to form a mixture of edge, face, and corner-sharing KLi12 cuboctahedra. There are four shorter (3.46 Å) and eight longer (3.60 Å) K–Li bond lengths. There are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent K atoms. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent K atoms.
DOI: 10.5517/ccdc.csd.cc252ssv
title: CCDC 1998687: Experimental Crystal Structure Determination

description: Related Article: Chaima Daghar, Noureddine Issaoui, Thierry Roisnel, Vincent Dorcet, Houda Marouani|2021|J.Mol.Struct.|1230|129820|doi:10.1016/j.molstruc.2020.129820
DOI: 10.17188/1691215
title: Materials Data on Gd(BRu)2 by Materials Project

description: Gd(RuB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent B atoms. All Gd–Ru bond lengths are 3.00 Å. There are two shorter (2.82 Å) and four longer (3.02 Å) Gd–B bond lengths. Ru is bonded in a 4-coordinate geometry to two equivalent Gd and four equivalent B atoms. There are two shorter (2.07 Å) and two longer (2.16 Å) Ru–B bond lengths. B is bonded in a 7-coordinate geometry to three equivalent Gd and four equivalent Ru atoms.
DOI: 10.5517/ccdc.csd.cc25ht6q
title: CCDC 2011193: Experimental Crystal Structure Determination

description: Related Article: Changkang Li, Chaoxuan Dong, Jia Fu, Jun Xie, Shengtian Lai, Hongqing Wang, Ruoyun Chen, Jie Kang|2021|Phytochemistry|183|112622|doi:10.1016/j.phytochem.2020.112622