cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688978
title: Materials Data on Er2Mo4O15 by Materials Project

description: Er2.0Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded to seven O2- atoms to form ErO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent ErO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Mo6+ atom.
DOI: 10.17188/1688979
title: Materials Data on AlV2W 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: 10.17188/1688980
title: Materials Data on K2TiHF7 by Materials Project

description: K2(HF)TiF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.09 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.02 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.87–1.92 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.53 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ti4+ atom.
DOI: 10.17188/1688981
title: Materials Data on TaNbMo2 by Materials Project

description: TaNbMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbMo2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.31 Å. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.35 Å. Mo is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.5517/ccdc.csd.cc25yxqs
title: CCDC 2024756: Experimental Crystal Structure Determination

description: Related Article: Alexander V. Aksenov, Dmitrii A. Aksenov, Nicolai A. Aksenov, Anton A. Skomorokhov, Elena V. Aleksandrova, Michael Rubin|2021|RSC Advances|11|1783|doi:10.1039/D0RA10219A
DOI: 10.17188/1688982
title: Materials Data on Th2P3O13 by Materials Project

description: Th2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.26–2.96 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.28–2.70 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the fifth O site, O is bonded in a linear geometry to one Th and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Th and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Th and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one P atom. In the eleventh O site, O is bonded in a linear geometry to one Th and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Th and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one P atom.
DOI: 10.5517/ccdc.csd.cc25zftf
title: CCDC 2025255: Experimental Crystal Structure Determination

description: Related Article: Zhuo-Yang Cheng, Zi-Lin Hou, Jing-Xian Ren, Ding-Ding Zhang, Bin Lin, Xiao-Xiao Huang, Shao-Jiang Song|2021|Phytochemistry|183|112628|doi:10.1016/j.phytochem.2020.112628
DOI: 10.5517/ccdc.csd.cc25zfxj
title: CCDC 2025258: Experimental Crystal Structure Determination

description: Related Article: Zhuo-Yang Cheng, Zi-Lin Hou, Jing-Xian Ren, Ding-Ding Zhang, Bin Lin, Xiao-Xiao Huang, Shao-Jiang Song|2021|Phytochemistry|183|112628|doi:10.1016/j.phytochem.2020.112628
DOI: 10.17188/1688983
title: Materials Data on OsRh3 by Materials Project

description: Rh3Os is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os is bonded to twelve equivalent Rh atoms to form OsRh12 cuboctahedra that share corners with six equivalent OsRh12 cuboctahedra, corners with twelve equivalent RhOs4Rh8 cuboctahedra, edges with eighteen equivalent RhOs4Rh8 cuboctahedra, faces with eight equivalent OsRh12 cuboctahedra, and faces with twelve equivalent RhOs4Rh8 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.75 Å) Os–Rh bond lengths. Rh is bonded to four equivalent Os and eight equivalent Rh atoms to form RhOs4Rh8 cuboctahedra that share corners with four equivalent OsRh12 cuboctahedra, corners with fourteen equivalent RhOs4Rh8 cuboctahedra, edges with six equivalent OsRh12 cuboctahedra, edges with twelve equivalent RhOs4Rh8 cuboctahedra, faces with four equivalent OsRh12 cuboctahedra, and faces with sixteen equivalent RhOs4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.77 Å.
DOI: 10.17188/1688984
title: Materials Data on Rb2PH5O6 by Materials Project

description: Rb2PH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.88 Å) and one longer (2.95 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.83–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to eight H1+ and seven O2- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.18 Å. There are a spread of Rb–O bond distances ranging from 2.97–3.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.
DOI: 10.17188/1688985
title: Materials Data on Np3Si2 by Materials Project

description: Np3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a square co-planar geometry to four equivalent Si atoms. All Np–Si bond lengths are 2.82 Å. In the second Np site, Np is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.76 Å) and four longer (2.90 Å) Np–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Np and one Si atom. The Si–Si bond length is 2.32 Å.
DOI: 10.5517/ccdc.csd.cc265y3g
title: CCDC 2031495: Experimental Crystal Structure Determination

description: Related Article: Lucia Pazderová, Tomáš David, Jan Kotek, Vojtěch Kubíček, Petr Hermann|2021|Polyhedron|196|114994|doi:10.1016/j.poly.2020.114994
DOI: 10.5517/ccdc.csd.cc265y4h
title: CCDC 2031496: Experimental Crystal Structure Determination

description: Related Article: Lucia Pazderová, Tomáš David, Jan Kotek, Vojtěch Kubíček, Petr Hermann|2021|Polyhedron|196|114994|doi:10.1016/j.poly.2020.114994
DOI: 10.17188/1688986
title: Materials Data on LiFe(PO3)4 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.cc266wcp
title: CCDC 2032402: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.5517/ccdc.csd.cc266wdq
title: CCDC 2032403: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.17188/1688987
title: Materials Data on NpMoO3 by Materials Project

description: NpMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Np–O bond lengths are 2.85 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Mo3+ atoms.
DOI: 10.5517/ccdc.csd.cc266wfr
title: CCDC 2032404: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.5517/ccdc.csd.cc266wgs
title: CCDC 2032405: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.17188/1688988
title: Materials Data on Nd3Pu by Materials Project

description: PuNd3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Nd atoms to form PuNd6Pu6 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with twelve equivalent NdNd9Pu3 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and four longer (3.42 Å) Pu–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.46–3.69 Å. In the second Nd site, Nd is bonded to three equivalent Pu and nine Nd atoms to form distorted NdNd9Pu3 cuboctahedra that share corners with eighteen equivalent NdNd9Pu3 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Nd–Nd bond lengths.
DOI: 10.5517/ccdc.csd.cc266wht
title: CCDC 2032406: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.5517/ccdc.csd.cc266wjv
title: CCDC 2032407: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.5517/ccdc.csd.cc266wkw
title: CCDC 2032408: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.17188/1688989
title: Materials Data on Li2O2 by Materials Project

description: Li2O2 is Tetraauricupride structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a body-centered cubic geometry to eight equivalent Li atoms. In the second O site, O is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.5517/ccdc.csd.cc266wlx
title: CCDC 2032409: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.5517/ccdc.csd.cc266wmy
title: CCDC 2032410: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.17188/1688990
title: Materials Data on Dy(Ni2B)6 by Materials Project

description: Dy(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.98–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.53 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (1.99 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.09 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.08 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.17 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+ and eight Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms.
DOI: 10.5517/ccdc.csd.cc266wnz
title: CCDC 2032411: Experimental Crystal Structure Determination

description: Related Article: Yu-Chia Su, Bao-Tsan Ko|2021|Inorg.Chem.|60|852|doi:10.1021/acs.inorgchem.0c02902
DOI: 10.17188/1688991
title: Materials Data on Mn(GaS2)2 by Materials Project

description: MnGa2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnGa2S4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.33 Å) and one longer (2.44 Å) Mn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.48 Å) and three longer (2.58 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.28 Å) and three longer (2.36 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to one Mn2+ and three equivalent Ga3+ atoms to form distorted corner-sharing SMnGa3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.
DOI: 10.5517/ccdc.csd.cc230n5z
title: CCDC 1937040: Experimental Crystal Structure Determination

description: Related Article: Zakiyeh Khoshkhan, Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Mohammad Izadyar, Joel T. Mague, Maria Korabik|2020|Polyhedron|194|114903|doi:10.1016/j.poly.2020.114903
DOI: 10.5517/ccdc.csd.cc268fgd
title: CCDC 2033893: Experimental Crystal Structure Determination

description: Related Article: Ya-Jie Shi, Lin-Lin Chen, Ying Liu, Ying-Ying Wu, Ya-Min Li, Dong-Bin Dang, Yan Bai|2021|Inorg.Chem.|60|1264|doi:10.1021/acs.inorgchem.0c03433
DOI: 10.17188/1688992
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg6Cd6 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.08–3.11 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with three equivalent MgMg6Cd6 cuboctahedra, edges with fifteen CdMg4Cd8 cuboctahedra, faces with eight equivalent MgMg6Cd6 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg6Cd6 cuboctahedra, corners with twelve CdMg4Cd8 cuboctahedra, edges with seven equivalent CdMg4Cd8 cuboctahedra, edges with eleven equivalent MgMg6Cd6 cuboctahedra, faces with four equivalent MgMg6Cd6 cuboctahedra, and faces with sixteen CdMg4Cd8 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.22 Å) Cd–Cd bond lengths.
DOI: 10.5517/ccdc.csd.cc22yh0k
title: CCDC 1934958: Experimental Crystal Structure Determination

description: Related Article: Zakiyeh Khoshkhan, Masoud Mirzaei, Hossein Eshtiagh-Hosseini, Mohammad Izadyar, Joel T. Mague, Maria Korabik|2020|Polyhedron|194|114903|doi:10.1016/j.poly.2020.114903
DOI: 10.5517/ccdc.csd.cc268fhf
title: CCDC 2033894: Experimental Crystal Structure Determination

description: Related Article: Ya-Jie Shi, Lin-Lin Chen, Ying Liu, Ying-Ying Wu, Ya-Min Li, Dong-Bin Dang, Yan Bai|2021|Inorg.Chem.|60|1264|doi:10.1021/acs.inorgchem.0c03433