cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738147
title: Materials Data on CoOs by Materials Project

description: CoOs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent Os2- and six equivalent Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OsCo6Os6 cuboctahedra. All Os–Os bond lengths are 2.67 Å. All Os–Co bond lengths are 2.57 Å. Co2+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.5517/ccdc.csd.cc26ff9d
title: CCDC 2038693: Experimental Crystal Structure Determination

description: Related Article: Eugenia Peresypkina, Helena Brake, Alexander Virovets, Manfred Scheer|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ffcg
title: CCDC 2038695: Experimental Crystal Structure Determination

description: Related Article: Eugenia Peresypkina, Helena Brake, Alexander Virovets, Manfred Scheer|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ffdh
title: CCDC 2038696: Experimental Crystal Structure Determination

description: Related Article: Eugenia Peresypkina, Helena Brake, Alexander Virovets, Manfred Scheer|2020|CSD Communication|||
DOI: 10.17188/1738148
title: Materials Data on H12C4IN(OF)2 by Materials Project

description: N(CH3)4I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four I(OF)2 clusters. In each I(OF)2 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a see-saw-like geometry to two O2- and two equivalent F1- atoms. Both I–F bond lengths are 2.06 Å. F1- is bonded in a single-bond geometry to one I1- atom.
DOI: 10.5517/ccdc.csd.cc26ffmq
title: CCDC 2038703: Experimental Crystal Structure Determination

description: Related Article: Alan J. Anderson, Peter Y. Zavalij|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ffnr
title: CCDC 2038704: Experimental Crystal Structure Determination

description: Related Article: Alan J. Anderson, Peter Y. Zavalij|2020|CSD Communication|||
DOI: 10.17188/1738149
title: Materials Data on TaB4 by Materials Project

description: TaB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to fourteen B atoms. There are twelve shorter (2.45 Å) and two longer (2.54 Å) Ta–B bond lengths. In the second Ta site, Ta is bonded to twelve equivalent B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Ta and seven B atoms. There is one shorter (1.70 Å) and six longer (1.96 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Ta and five B atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.
DOI: 10.5517/ccdc.csd.cc26ffps
title: CCDC 2038705: Experimental Crystal Structure Determination

description: Related Article: Alan J. Anderson, Peter Y. Zavalij|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ffqt
title: CCDC 2038706: Experimental Crystal Structure Determination

description: Related Article: Alan J. Anderson, Peter Y. Zavalij|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ffrv
title: CCDC 2038707: Experimental Crystal Structure Determination

description: Related Article: Alan J. Anderson, Peter Y. Zavalij|2020|CSD Communication|||
DOI: 10.17188/1738150
title: Materials Data on EuMgPd by Materials Project

description: EuPdMg crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Pd atoms to form a mixture of distorted corner and edge-sharing MgPd4 tetrahedra. There are a spread of Mg–Pd bond distances ranging from 2.78–2.92 Å. Eu is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.16–3.21 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Eu atoms.
DOI: 10.5517/ccdc.csd.cc26fftx
title: CCDC 2038709: Experimental Crystal Structure Determination

description: Related Article: Min-Ju Choe, Atta M. Arif, Richard D. Ernst|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26fgw0
title: CCDC 2038742: Experimental Crystal Structure Determination

description: Related Article: John D. Wallis, Onur Sahin|2020|CSD Communication|||
DOI: 10.17188/1738151
title: Materials Data on U2FeSi3 by Materials Project

description: U2FeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.90–3.00 Å. Fe3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, two equivalent Fe3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, one Fe3+, and two equivalent Si4- atoms.
DOI: 10.5517/ccdc.csd.cc251n30
title: CCDC 1997581: Experimental Crystal Structure Determination

description: Related Article: wei chen|2020|CSD Communication|||
description: Related Article: Hui Zhou, Wei Chen, Ji-Hong Liu, Wen-Zhen Zhang, Xiao-Bing Lu|2020|Green Chemistry|22|7832|doi:10.1039/D0GC03009K
DOI: 10.5517/ccdc.csd.cc26fhkq
title: CCDC 2038763: Experimental Crystal Structure Determination

description: Related Article: Judith Burrows, William Henderson, Matthew Risi, Graham C. Saunders|2020|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26fj39
title: CCDC 2038780: Experimental Crystal Structure Determination

description: Related Article: Michael Ricca, Thomas Fellowes|2020|CSD Communication|||
DOI: 10.17188/1738153
title: Materials Data on Na4Ca2SiAs4 by Materials Project

description: Na4Ca2SiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.03–3.35 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.11 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.91–3.09 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with eight NaAs4 tetrahedra, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.99–3.12 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.17 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.01–3.44 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with six NaAs4 tetrahedra and edges with three NaAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.42 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Ca2+, and one Si4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Ca2+, and one Si4+ atom.
DOI: 10.17188/1738154
title: Materials Data on AlBiSe4 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.cc26flqz
title: CCDC 2038861: Experimental Crystal Structure Determination

description: Related Article: R. Doi|2020|CSD Communication|||
DOI: 10.17188/1738155
title: Materials Data on Nd(Mo3S4)2 by Materials Project

description: NdMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.80 Å) and six longer (3.06 Å) Nd–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Nd3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Nd3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.5517/ccdc.csd.cc26fn5h
title: CCDC 2038906: Experimental Crystal Structure Determination

description: Related Article: H.Kooijman, A.L.Spek, G.Aromi, J.Reedijk|2020|CSD Communication|||
DOI: 10.17188/1738156
title: Materials Data on Zr2VRe3 by Materials Project

description: Zr2VRe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Re atoms. There are one shorter (3.20 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 3.12 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Re bond lengths. V is bonded to six equivalent Zr and six equivalent Re atoms to form VZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent VZr6Re6 cuboctahedra, faces with two equivalent VZr6Re6 cuboctahedra, and faces with eighteen equivalent ReZr6V2Re4 cuboctahedra. All V–Re bond lengths are 2.64 Å. Re is bonded to six equivalent Zr, two equivalent V, and four equivalent Re atoms to form distorted ReZr6V2Re4 cuboctahedra that share corners with four equivalent VZr6Re6 cuboctahedra, corners with fourteen equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent ReZr6V2Re4 cuboctahedra, faces with six equivalent VZr6Re6 cuboctahedra, and faces with twelve equivalent ReZr6V2Re4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Re–Re bond lengths.
DOI: 10.17188/1738157
title: Materials Data on Rb2LiMoCl6 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: 10.17188/1738158
title: Materials Data on Li2ZnGe3 by Materials Project

description: Li2ZnGe3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 9-coordinate geometry to three equivalent Zn and six Ge atoms. All Li–Zn bond lengths are 2.72 Å. There are three shorter (2.84 Å) and three longer (3.02 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 9-coordinate geometry to three equivalent Zn and six Ge atoms. All Li–Zn bond lengths are 3.01 Å. There are three shorter (2.72 Å) and three longer (2.82 Å) Li–Ge bond lengths. Zn is bonded in a 10-coordinate geometry to six Li and four Ge atoms. There are three shorter (2.50 Å) and one longer (2.67 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li and four Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, one Zn, and three equivalent Ge atoms.
DOI: 10.17188/1738159
title: Materials Data on VP6(WO8)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: 10.17188/1738161
title: Materials Data on Na3Mg by Materials Project

description: Na3Mg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Mg atoms to form NaNa8Mg4 cuboctahedra that share corners with twelve equivalent NaNa8Mg4 cuboctahedra, edges with eight equivalent MgNa12 cuboctahedra, edges with sixteen equivalent NaNa8Mg4 cuboctahedra, faces with four equivalent MgNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Mg4 cuboctahedra. All Na–Na bond lengths are 3.58 Å. All Na–Mg bond lengths are 3.58 Å. Mg is bonded to twelve equivalent Na atoms to form MgNa12 cuboctahedra that share corners with twelve equivalent MgNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Mg4 cuboctahedra, faces with six equivalent MgNa12 cuboctahedra, and faces with twelve equivalent NaNa8Mg4 cuboctahedra.
DOI: 10.17188/1738162
title: Materials Data on Eu2MgSn by Materials Project

description: MgEu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Mg–Eu bond lengths are 3.43 Å. Eu is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Sn atoms. All Eu–Sn bond lengths are 3.43 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1738163
title: Materials Data on LiEuF2 by Materials Project

description: LiEuF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two LiEuF2 frameworks. Li is bonded in a linear geometry to two equivalent F atoms. Both Li–F bond lengths are 1.86 Å. Eu is bonded in a distorted rectangular see-saw-like geometry to four equivalent F atoms. All Eu–F bond lengths are 2.49 Å. F is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Eu atoms.
DOI: 10.17188/1738164
title: Materials Data on Nb2FeS4 by Materials Project

description: FeNb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with three equivalent NbS7 pentagonal bipyramids, edges with four equivalent NbS6 octahedra, and edges with two equivalent NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to seven S2- atoms to form distorted NbS7 pentagonal bipyramids that share corners with three equivalent NbS6 octahedra, edges with two equivalent NbS6 octahedra, and edges with four equivalent NbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Nb–S bond distances ranging from 2.52–2.72 Å. Fe3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Fe–S bond distances ranging from 2.31–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Nb+2.50+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded to three Nb+2.50+ and one Fe3+ atom to form distorted corner-sharing SNb3Fe trigonal pyramids.
DOI: 10.17188/1738165
title: Materials Data on Fe2Te2W(CO)10 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: 10.17188/1738166
title: Materials Data on HfMg by Materials Project

description: Mg(Hf) is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Hf atoms to form MgHf6Mg6 cuboctahedra that share corners with twelve MgHf6Mg6 cuboctahedra, edges with twelve MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent MgHf6Mg6 cuboctahedra, and faces with twelve HfHf6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Hf bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six Hf atoms to form MgHf6Mg10 cuboctahedra that share corners with ten HfHf6Mg6 cuboctahedra, corners with twelve MgHf6Mg6 cuboctahedra, edges with eight HfHf6Mg6 cuboctahedra, edges with sixteen MgHf6Mg6 cuboctahedra, faces with sixteen equivalent MgHf6Mg10 cuboctahedra, and faces with eighteen HfHf6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–6.09 Å. All Mg–Hf bond lengths are 3.26 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six equivalent Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with twelve HfHf6Mg6 cuboctahedra, edges with twelve equivalent MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with twelve equivalent MgHf6Mg6 cuboctahedra. All Hf–Hf bond lengths are 3.05 Å. In the second Hf site, Hf is bonded to six Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with five equivalent MgHf6Mg10 cuboctahedra, corners with twelve HfHf6Mg6 cuboctahedra, edges with ten MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with fifteen MgHf6Mg6 cuboctahedra. All Hf–Hf bond lengths are 3.05 Å. In the third Hf site, Hf is bonded to six Mg and six equivalent Hf atoms to form HfHf6Mg6 cuboctahedra that share corners with five equivalent MgHf6Mg10 cuboctahedra, corners with twelve HfHf6Mg6 cuboctahedra, edges with ten MgHf6Mg6 cuboctahedra, edges with twelve HfHf6Mg6 cuboctahedra, faces with six equivalent HfHf6Mg6 cuboctahedra, and faces with fifteen MgHf6Mg6 cuboctahedra. All Hf–Mg bond lengths are 3.26 Å. All Hf–Hf bond lengths are 3.05 Å.
DOI: 10.17188/1738167
title: Materials Data on LiMnOF2 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: 10.17188/1738168
title: Materials Data on Co2As by Materials Project

description: Co2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with ten equivalent CoAs4 tetrahedra, corners with six equivalent CoAs5 trigonal bipyramids, edges with two equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are two shorter (2.26 Å) and two longer (2.34 Å) Co–As bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to five As3- atoms to form distorted CoAs5 trigonal bipyramids that share corners with six equivalent CoAs4 tetrahedra, corners with ten equivalent CoAs5 trigonal bipyramids, edges with six equivalent CoAs4 tetrahedra, and edges with six equivalent CoAs5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.54 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1738169
title: Materials Data on KLi(WO3)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: 10.17188/1738170
title: Materials Data on LiP2WO8 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: 10.17188/1738171
title: Materials Data on YbAgS2 by Materials Project

description: YbAgS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.79 Å. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.72 Å. S2- is bonded to three equivalent Yb3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SYb3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738172
title: Materials Data on Na6Mn2B4PO16 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: 10.17188/1738173
title: Materials Data on Al2NiO4 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