cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194061
title: Materials Data on SrNi3(P2O7)2 by Materials Project

description: SrNi3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.74 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.23 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 corners with four NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.5517/ccdc.csd.cc254bqd
title: CCDC 2000173: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254brf
title: CCDC 2000174: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254bsg
title: CCDC 2000175: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194075
title: Materials Data on Rb2MoO4 by Materials Project

description: Rb2MoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.37 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.5517/ccdc.csd.cc254bth
title: CCDC 2000176: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254bwk
title: CCDC 2000178: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194076
title: Materials Data on Ba2Mn2Sb2O by Materials Project

description: Ba2Mn2Sb2O crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent Sb3- atoms to form edge-sharing BaSb6 octahedra. All Ba–Sb bond lengths are 3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.77 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Sb3- and one O2- atom. All Mn–Sb bond lengths are 2.88 Å. The Mn–O bond length is 2.06 Å. Sb3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Mn2+ atoms. O2- is bonded to three equivalent Ba2+ and two equivalent Mn2+ atoms to form corner-sharing OBa3Mn2 trigonal bipyramids.
DOI: 10.5517/ccdc.csd.cc254bxl
title: CCDC 2000179: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254bym
title: CCDC 2000180: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194077
title: Materials Data on CeVO4 by Materials Project

description: CeVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Ce–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.77 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one V5+ atom.
DOI: 10.5517/ccdc.csd.cc254c0q
title: CCDC 2000182: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254c1r
title: CCDC 2000183: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194078
title: Materials Data on CaCrO4 by Materials Project

description: CaCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.52 Å) Ca–O bond lengths. Cr6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.67 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Cr6+ atom.
DOI: 10.5517/ccdc.csd.cc254c2s
title: CCDC 2000184: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254c3t
title: CCDC 2000185: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194079
title: Materials Data on Zn2Mo3O8 by Materials Project

description: Zn2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.10 Å) and three longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to three equivalent Mo4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnMo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Mo4+ and two Zn2+ atoms to form distorted OZn2Mo2 tetrahedra that share corners with two equivalent OZn2Mo2 tetrahedra, a cornercorner with one OZnMo3 trigonal pyramid, edges with two equivalent OZn2Mo2 tetrahedra, and an edgeedge with one OZnMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.
DOI: 10.5517/ccdc.csd.cc254c4v
title: CCDC 2000186: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254c5w
title: CCDC 2000187: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194080
title: Materials Data on ErMnO3 by Materials Project

description: ErMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ErO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six equivalent OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form distorted OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with four equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and an edgeedge with one OErMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with two equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and edges with two equivalent OErMn3 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc254c6x
title: CCDC 2000188: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cj7
title: CCDC 2000198: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194081
title: Materials Data on Sr3Fe2O5 by Materials Project

description: Sr3Fe2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe2+ atom to form OSr5Fe octahedra that share corners with eleven OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three equivalent OSr4Fe2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.5517/ccdc.csd.cc254ck8
title: CCDC 2000199: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cl9
title: CCDC 2000200: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194082
title: Materials Data on Li3VO4 by Materials Project

description: Li3VO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form corner-sharing OLi3V tetrahedra.
DOI: 10.5517/ccdc.csd.cc254cmb
title: CCDC 2000201: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cnc
title: CCDC 2000202: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194083
title: Materials Data on RuSe2 by Materials Project

description: RuSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent Se2- atoms to form corner-sharing RuSe6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ru–Se bond lengths are 2.50 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ru4+ and one Se2- atom. The Se–Se bond length is 2.51 Å.
DOI: 10.5517/ccdc.csd.cc254cpd
title: CCDC 2000203: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cqf
title: CCDC 2000204: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254crg
title: CCDC 2000205: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194084
title: Materials Data on CaSi2NiO6 by Materials Project

description: CaNiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Ni2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ni2+, and one Si4+ atom.
DOI: 10.5517/ccdc.csd.cc254csh
title: CCDC 2000206: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254ctj
title: CCDC 2000207: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194085
title: Materials Data on Ca3MnZnO6 by Materials Project

description: Ca3ZnMnO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share faces with two equivalent ZnO6 pentagonal pyramids. All Mn–O bond lengths are 1.94 Å. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. All Zn–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Mn4+, and one Zn2+ atom.
DOI: 10.5517/ccdc.csd.cc254cvk
title: CCDC 2000208: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cwl
title: CCDC 2000209: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc254cxm
title: CCDC 2000210: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194086
title: Materials Data on FeAgO2 by Materials Project

description: AgFeO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. O2- is bonded to three equivalent Fe3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing OFe3Ag tetrahedra.
DOI: 10.5517/ccdc.csd.cc254cyn
title: CCDC 2000211: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.17188/1194087
title: Materials Data on NaFePO4 by Materials Project

description: NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Fe2+, and one P5+ atom.
DOI: 10.5517/ccdc.csd.cc254czp
title: CCDC 2000212: Experimental Crystal Structure Determination

description: Related Article: Dan Liu, Jing Sun, Ju Xie, Huizhong Shi, Chao-Guo Yan|2021|J.Org.Chem.|86|1827|doi:10.1021/acs.joc.0c02645
DOI: 10.5517/ccdc.csd.cc25bj57
title: CCDC 2006108: Experimental Crystal Structure Determination

description: Related Article: Mao-Yun Lyu, Zhuliang Zhong, Vanessa Kar-Yan Lo, Henry N. C. Wong, Xiao-Shui Peng|2020|Angew.Chem.,Int.Ed.|59|19929|doi:10.1002/anie.202009255
DOI: 10.5517/ccdc.csd.cc25d53w
title: CCDC 2007687: Experimental Crystal Structure Determination

description: Related Article: Mao-Yun Lyu, Zhuliang Zhong, Vanessa Kar-Yan Lo, Henry N. C. Wong, Xiao-Shui Peng|2020|Angew.Chem.,Int.Ed.|59|19929|doi:10.1002/anie.202009255