cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276158
title: Materials Data on Nd10(B3C4)3 by Materials Project

description: Nd10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Nd+2.70+ sites. In the first Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.56–2.97 Å. In the second Nd+2.70+ site, Nd+2.70+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.61–3.04 Å. In the third Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.62–2.94 Å. In the fourth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.71–2.94 Å. In the fifth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.60–2.95 Å. There are five inequivalent B+2.33+ sites. In the first B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. In the second B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the third B+2.33+ site, B+2.33+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.46 Å. In the fourth B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.46 Å. In the fifth B+2.33+ site, B+2.33+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two C4- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two B+2.33+ atoms. In the third C4- site, C4- is bonded to five Nd+2.70+ and one C4- atom to form a mixture of edge and corner-sharing CNd5C octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fourth C4- site, C4- is bonded to five Nd+2.70+ and one B+2.33+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.70+, one B+2.33+, and one C4- atom. In the sixth C4- site, C4- is bonded in a distorted bent 150 degrees geometry to five Nd+2.70+ and two B+2.33+ atoms.
DOI: 10.17188/1276159
title: Materials Data on Ho2Fe14C by Materials Project

description: Ho2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.95–3.23 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 2.99–3.35 Å. The Ho–C bond length is 2.82 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo2Fe10 cuboctahedra, and faces with twelve FeHo3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Ho, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. In the fourth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. In the fifth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of distorted corner and face-sharing FeHo4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ho, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Ho and six Fe atoms.
DOI: 10.17188/1276160
title: Materials Data on GeBr4 by Materials Project

description: GeBr4 is Silicon tetrafluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight germanium tetrabromide molecules. Ge4+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.30 Å) and three longer (2.31 Å) Ge–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1276162
title: Materials Data on Cs2NaAu3(CN)6 by Materials Project

description: Cs2NaAu3(CN)6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent N3- atoms. There are three shorter (3.26 Å) and six longer (3.68 Å) Cs–N bond lengths. Na1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Na–N bond lengths are 2.52 Å. Au+0.33- is bonded in a linear geometry to two equivalent C+2.67+ atoms. Both Au–C bond lengths are 1.99 Å. C+2.67+ is bonded in a single-bond geometry to one Au+0.33- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C+2.67+ atom.
DOI: 10.17188/1276163
title: Materials Data on Tb by Materials Project

description: Tb is alpha La-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form a mixture of edge, face, and corner-sharing TbTb12 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.55–3.58 Å. In the second Tb site, Tb is bonded to twelve Tb atoms to form a mixture of edge, face, and corner-sharing TbTb12 cuboctahedra. There are six shorter (3.56 Å) and six longer (3.58 Å) Tb–Tb bond lengths. In the third Tb site, Tb is bonded to twelve Tb atoms to form a mixture of edge, face, and corner-sharing TbTb12 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.55–3.58 Å. In the fourth Tb site, Tb is bonded to twelve Tb atoms to form a mixture of edge, face, and corner-sharing TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.58 Å. In the fifth Tb site, Tb is bonded to twelve Tb atoms to form a mixture of edge, face, and corner-sharing TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.58 Å.
DOI: 10.17188/1276164
title: Materials Data on TaP2Se2Cl5 by Materials Project

description: TaCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tantalum chloride (tacl5) molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms.
DOI: 10.17188/1276165
title: Materials Data on Er(Al3Ni)3 by Materials Project

description: ErNi3Al9 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ni and eleven Al atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Er–Ni bond lengths. There are a spread of Er–Al bond distances ranging from 2.98–3.15 Å. Ni is bonded in a 8-coordinate geometry to two equivalent Er and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.62 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.79 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Er, three equivalent Ni, and seven Al atoms. There are three shorter (2.81 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and six Al atoms. Both Al–Al bond lengths are 2.64 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ni and seven Al atoms. There are three shorter (2.83 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Er, three equivalent Ni, and seven Al atoms. All Al–Al bond lengths are 2.80 Å. In the sixth Al site, Al is bonded in a linear geometry to two equivalent Ni and six Al atoms.
DOI: 10.17188/1276166
title: Materials Data on MoCl5 by Materials Project

description: MoCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six MoCl5 clusters. In two of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.28–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In four of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1276167
title: Materials Data on Er6I7 by Materials Project

description: Er6I7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four I atoms. There are a spread of Er–I bond distances ranging from 2.99–3.29 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three I atoms. There are two shorter (3.20 Å) and one longer (3.27 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to five I atoms. There are a spread of Er–I bond distances ranging from 3.04–3.88 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Er atoms.
DOI: 10.17188/1276168
title: Materials Data on Tl2ZnN12 by Materials Project

description: ZnTl2N12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.74 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.90–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.99–3.38 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Tl1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one N+0.33- atom.
DOI: 10.17188/1276169
title: Materials Data on AlInI4 by Materials Project

description: InAlI4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one InAlI4 sheet oriented in the (1, 0, 0) direction. In1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of In–I bond distances ranging from 3.48–3.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.56–2.59 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Al–I bond distances ranging from 2.56–2.59 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent In1+ and one Al3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one In1+ and one Al3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one In1+ and one Al3+ atom. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent In1+ and one Al3+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent In1+ and one Al3+ atom.
DOI: 10.17188/1276170
title: Materials Data on Pu by Materials Project

description: Pu crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pu is bonded in a 4-coordinate geometry to four equivalent Pu atoms. All Pu–Pu bond lengths are 2.43 Å.
DOI: 10.17188/1276171
title: Materials Data on CaRh2 by Materials Project

description: CaRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Ca–Rh bond lengths are 3.14 Å. Rh is bonded to six equivalent Ca and six equivalent Rh atoms to form a mixture of corner, edge, and face-sharing RhCa6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.68 Å.
DOI: 10.17188/1276172
title: Materials Data on KIn9Co2 by Materials Project

description: KCo2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded to twelve equivalent In atoms to form face-sharing KIn12 cuboctahedra. All K–In bond lengths are 3.86 Å. Co is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.56 Å) and six longer (2.87 Å) Co–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Co, and eight In atoms. There are a spread of In–In bond distances ranging from 3.15–3.30 Å. In the second In site, In is bonded in a linear geometry to two equivalent Co and eight equivalent In atoms.
DOI: 10.17188/1276173
title: Materials Data on Ca5Au4 by Materials Project

description: Ca5Au4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Au atoms to form distorted CaAu7 pentagonal bipyramids that share corners with four equivalent CaAu6 octahedra, corners with six equivalent CaAu7 pentagonal bipyramids, corners with five equivalent CaAu6 pentagonal pyramids, edges with three equivalent CaAu7 pentagonal bipyramids, edges with two equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, faces with two equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ca–Au bond distances ranging from 3.15–3.54 Å. In the second Ca site, Ca is bonded to six Au atoms to form distorted CaAu6 pentagonal pyramids that share corners with three equivalent CaAu6 octahedra, corners with five equivalent CaAu7 pentagonal bipyramids, corners with four equivalent CaAu6 pentagonal pyramids, edges with two equivalent CaAu7 pentagonal bipyramids, edges with four equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, and faces with four equivalent CaAu7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ca–Au bond distances ranging from 2.99–3.11 Å. In the third Ca site, Ca is bonded to six Au atoms to form CaAu6 octahedra that share corners with four equivalent CaAu6 octahedra, corners with eight equivalent CaAu7 pentagonal bipyramids, corners with six equivalent CaAu6 pentagonal pyramids, faces with four equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–Au bond distances ranging from 3.11–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Ca and one Au atom. The Au–Au bond length is 2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.
DOI: 10.17188/1276174
title: Materials Data on Rb2UBr6 by Materials Project

description: Rb2UBr6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.73 Å) and four longer (3.97 Å) Rb–Br bond lengths. U4+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.77 Å) and four longer (2.79 Å) U–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one U4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one U4+ atom.
DOI: 10.17188/1276175
title: Materials Data on GaCl3 by Materials Project

description: GaCl3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaCl3 cluster. Ga3+ is bonded to four Cl1- atoms to form edge-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.12–2.34 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1276177
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1276178
title: Materials Data on TmPt2 by Materials Project

description: TmPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Tm–Pt bond lengths are 3.17 Å. Pt is bonded to six equivalent Tm and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtTm6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.
DOI: 10.17188/1276179
title: Materials Data on Cs2UHg2Se5 by Materials Project

description: Cs2Hg2USe5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.78 Å. U4+ is bonded to six Se2- atoms to form edge-sharing USe6 octahedra. There are a spread of U–Se bond distances ranging from 2.87–2.89 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.57–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, one U4+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent U4+, and one Hg2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms.