cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262678
title: Materials Data on CsTi2Cl7 by Materials Project

description: CsTi2Cl7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.63–3.88 Å. Ti3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.31–2.48 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti3+ atom.
DOI: 10.17188/1262692
title: Materials Data on HfV2O7 by Materials Project

description: HfV2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Hf–O bond lengths are 2.07 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There is three shorter (1.72 Å) and one longer (1.79 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Hf4+ and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms.
DOI: 10.17188/1262693
title: Materials Data on Lu4Ge6Ru7 by Materials Project

description: Lu4Ru7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Ru and six equivalent Ge atoms to form LuGe6Ru6 cuboctahedra that share corners with twelve equivalent LuGe6Ru6 cuboctahedra, faces with six equivalent LuGe6Ru6 cuboctahedra, and faces with two equivalent RuGe6 octahedra. All Lu–Ru bond lengths are 2.94 Å. All Lu–Ge bond lengths are 2.99 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ge atoms to form RuGe6 octahedra that share faces with eight equivalent LuGe6Ru6 cuboctahedra. All Ru–Ge bond lengths are 2.61 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu and five Ru atoms.
DOI: 10.17188/1262694
title: Materials Data on Sm2Si5Ru3 by Materials Project

description: Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.82–3.40 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.67 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are two shorter (2.32 Å) and four longer (2.62 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to three equivalent Sm3+, three Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.65 Å. In the second Si+2.40- site, Si+2.40- is bonded to four equivalent Sm3+, four Ru2+, and four Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing SiSm4Si4Ru4 cuboctahedra. Both Si–Si bond lengths are 2.84 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1262695
title: Materials Data on Dy2Te by Materials Project

description: Dy2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.19 Å) and one longer (3.27 Å) Dy–Te bond lengths. In the second Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 square pyramids. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Dy–Te bond distances ranging from 3.10–3.35 Å. In the fourth Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.09–3.16 Å. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. All Dy–Te bond lengths are 3.13 Å. In the sixth Dy site, Dy is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Dy–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Te site, Te is bonded to seven Dy atoms to form distorted edge-sharing TeDy7 pentagonal bipyramids.
DOI: 10.17188/1262696
title: Materials Data on U4As6Ru7 by Materials Project

description: U4Ru7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Ru and six equivalent As atoms to form UAs6Ru6 cuboctahedra that share corners with twelve equivalent UAs6Ru6 cuboctahedra, corners with twelve equivalent RuU4As4 cuboctahedra, edges with six equivalent RuU4As4 cuboctahedra, faces with six equivalent UAs6Ru6 cuboctahedra, and faces with two equivalent RuAs6 octahedra. All U–Ru bond lengths are 2.95 Å. All U–As bond lengths are 2.99 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent As atoms to form RuAs6 octahedra that share corners with twenty-four equivalent RuU4As4 cuboctahedra and faces with eight equivalent UAs6Ru6 cuboctahedra. All Ru–As bond lengths are 2.58 Å. In the second Ru site, Ru is bonded to four equivalent U and four equivalent As atoms to form distorted RuU4As4 cuboctahedra that share corners with eight equivalent UAs6Ru6 cuboctahedra, corners with twelve equivalent RuU4As4 cuboctahedra, corners with four equivalent RuAs6 octahedra, edges with two equivalent RuU4As4 cuboctahedra, edges with four equivalent UAs6Ru6 cuboctahedra, and faces with four equivalent RuU4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–As bond lengths are 2.63 Å. As is bonded in a 9-coordinate geometry to four equivalent U and five Ru atoms.
DOI: 10.17188/1262698
title: Materials Data on GdH3 by Materials Project

description: GdH3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Gd3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Gd–H bond distances ranging from 2.16–2.52 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent Gd3+ atoms. In the second H1- site, H1- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge, face, and corner-sharing HGd4 tetrahedra. In the third H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms.
DOI: 10.17188/1262699
title: Materials Data on Np5Ge4 by Materials Project

description: Np5Ge4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 8-coordinate geometry to two equivalent Np and six equivalent Ge atoms. Both Np–Np bond lengths are 2.84 Å. All Np–Ge bond lengths are 3.04 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Np–Ge bond distances ranging from 2.82–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Np and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Np atoms.
DOI: 10.17188/1262700
title: Materials Data on Mg2GeB2Rh5 by Materials Project

description: Mg2Rh5B2Ge crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Rh, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Rh bond distances ranging from 2.75–2.94 Å. There are one shorter (2.67 Å) and two longer (2.86 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Rh, and three B atoms. Both Mg–Mg bond lengths are 2.94 Å. There are a spread of Mg–Rh bond distances ranging from 2.75–2.94 Å. There are one shorter (2.67 Å) and two longer (2.86 Å) Mg–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent B, and two equivalent Ge atoms. Both Rh–B bond lengths are 2.17 Å. Both Rh–Ge bond lengths are 2.58 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Mg and six Rh atoms. All B–Rh bond lengths are 2.17 Å. In the second B site, B is bonded in a 6-coordinate geometry to three Mg and six Rh atoms. Both B–Rh bond lengths are 2.22 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1262702
title: Materials Data on Bi6P4PbO20 by Materials Project

description: PbBi6O4(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom.
DOI: 10.17188/1262703
title: Materials Data on SmH18(IO3)3 by Materials Project

description: Sm(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Sm(H2O)9 clusters. In each Sm(H2O)9 cluster, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.47–2.52 Å. There are six 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 0.98 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms.
DOI: 10.17188/1262704
title: Materials Data on Nd(SiAu)2 by Materials Project

description: NdAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- and eight equivalent Si atoms. All Nd–Au bond lengths are 3.37 Å. All Nd–Si bond lengths are 3.28 Å. Au1- is bonded to four equivalent Nd2+ and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing AuNd4Si4 tetrahedra. All Au–Si bond lengths are 2.59 Å. Si is bonded in a 5-coordinate geometry to four equivalent Nd2+, four equivalent Au1-, and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1262705
title: Materials Data on KInSe2 by Materials Project

description: KInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.51 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms.
DOI: 10.17188/1262706
title: Materials Data on NaP2H5O8 by Materials Project

description: NaH5(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1262707
title: Materials Data on Pb2CO4 by Materials Project

description: Pb2O(CO3) crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb2+ atoms.
DOI: 10.17188/1262710
title: Materials Data on CsSmZnSe3 by Materials Project

description: CsSmZnSe3 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 3.72–4.05 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent SmSe6 octahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.94 Å) and four longer (2.95 Å) Sm–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Zn–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 Sm3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Sm3+, and one Zn2+ atom.
DOI: 10.17188/1262716
title: Materials Data on CsHoZnSe3 by Materials Project

description: CsHoZnSe3 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 3.71–3.96 Å. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent HoSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.88 Å) and two longer (2.89 Å) Ho–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent HoSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Ho3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1262717
title: Materials Data on CsTmZnSe3 by Materials Project

description: CsTmZnSe3 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 3.70–3.93 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.86 Å) and two longer (2.87 Å) Tm–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Zn2+ atoms.