cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287290
title: Materials Data on CaMgUH24C3O23 by Materials Project

description: CaUC3H12O17Mg(H2O)6 is beta Np-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and two CaUC3H12O17 clusters. In each CaUC3H12O17 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1287291
title: Materials Data on TbCd by Materials Project

description: TbCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tb–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1287292
title: Materials Data on Cd2B2O5 by Materials Project

description: Cd2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom.
DOI: 10.17188/1287296
title: Materials Data on Na2Te(H5O4)2 by Materials Project

description: Na2Te(H5O4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are four shorter (2.38 Å) and two longer (2.42 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.48 Å) Na–O bond lengths. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to 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 one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1287297
title: Materials Data on CuH12(NO)6 by Materials Project

description: CuH6OCuN5H6O4(H2)3NH2O(N2O)2(NO)2(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two 1,4,2,3,5,6-dioxatetrazine molecules; twelve dihydrogen molecules; four hydroxylamine, o-amino- molecules; eight nitroxyl molecules; eight water molecules; four water nitrogen molecules; four CuH6O clusters; and four CuN5H6O4 clusters. In each CuH6O cluster, Cu2+ is bonded in a distorted trigonal bipyramidal geometry to four H1+ and one O2- atom. All Cu–H bond lengths are 1.70 Å. The Cu–O bond length is 2.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.81 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms. In each CuN5H6O4 cluster, Cu2+ is bonded in a distorted square pyramidal geometry to four N+0.33- and one O2- atom. There is two shorter (1.92 Å) and two longer (2.02 Å) Cu–N bond length. The Cu–O bond length is 2.36 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one O2- atom. The N–H bond length is 1.05 Å. The N–O bond length is 1.36 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1287298
title: Materials Data on CaH8(ClO2)2 by Materials Project

description: CaH8(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O2Cl)2 ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.02 Å. There are one shorter (2.91 Å) and two longer (2.92 Å) Ca–Cl bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1287300
title: Materials Data on Hg3H4S2O11 by Materials Project

description: Hg3H2(SO5)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3H2(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3H2(SO5)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.22–2.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Hg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.
DOI: 10.17188/1287301
title: Materials Data on H8AuC2S2N4ClO4 by Materials Project

description: AuC2H8(N2S)2ClO4 crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of four AuC2H8(N2S)2 clusters and four ClO4 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a water-like geometry to one Au1+ and one C4+ atom. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1287305
title: Materials Data on KUP(H2O3)3 by Materials Project

description: KUP(H2O3)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.81 Å. There are a spread of K–O bond distances ranging from 2.69–3.26 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to 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 one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one P5+ atom.
DOI: 10.17188/1287306
title: Materials Data on H7IN2 by Materials Project

description: N2H7I is Tetraauricupride structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four azanium;azane molecules and four hydriodic acid molecules.
DOI: 10.17188/1287307
title: Materials Data on Li2CuP6H20C2(N3O11)2 by Materials Project

description: Li2CuP6(HO5)4(CN3H6)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two guanidinium molecules, two water molecules, and one Li2CuP6(HO5)4 framework. In the Li2CuP6(HO5)4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1287309
title: Materials Data on Ca3SiH30CSO25 (SG:173) 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: 10.17188/1287310
title: Materials Data on CsPrHgSe3 by Materials Project

description: CsPrHgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.99 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.03 Å) and two longer (3.05 Å) Pr–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent PrSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.80 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Hg2+ atom.