cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719657
title: Materials Data on Sm3Ge13Os4 by Materials Project

description: Sm3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Sm–Os bond lengths are 3.23 Å. There are eight shorter (3.22 Å) and four longer (3.27 Å) Sm–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ge atoms. All Os–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.04 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1719658
title: Materials Data on Pr4(BRh4)3 by Materials Project

description: Pr4(Rh4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 2.93–3.03 Å. In the second Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 3.00–3.03 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Pr and one B atom. The Rh–B bond length is 2.08 Å. In the second Rh site, Rh is bonded to four equivalent Pr and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.16 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Rh site, Rh is bonded to four Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.14 Å. In the fifth Rh site, Rh is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight PrRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719660
title: Materials Data on Sm4Bi2O by Materials Project

description: Sm4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Sm–Bi bond lengths are 3.38 Å. Both Sm–O bond lengths are 2.34 Å. In the second Sm site, Sm is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing SmBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.23 Å) and four longer (3.37 Å) Sm–Bi bond lengths. The Sm–O bond length is 3.05 Å. Bi is bonded in a 9-coordinate geometry to nine Sm atoms. O is bonded to six Sm atoms to form corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719661
title: Materials Data on Li3MnB4O9 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: 10.17188/1719662
title: Materials Data on Ba2SrMg4F14 by Materials Project

description: Ba2SrMg4F14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.49–3.10 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mg–F bond distances ranging from 1.97–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mg–F bond distances ranging from 1.92–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Mg2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted edge-sharing FBa2Sr2 tetrahedra. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Mg2+ atoms.
DOI: 10.17188/1719663
title: Materials Data on Ga2Te3 by Materials Project

description: Ga2Te3 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ga2Te3 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Ga–Te bond lengths are 2.97 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Te2- atoms to form edge-sharing TeTe6 octahedra. All Te–Te bond lengths are 3.21 Å. In the second Te2- site, Te2- is bonded to three equivalent Ga3+ and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing TeGa3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719664
title: Materials Data on V(BO)6 by Materials Project

description: VB6O6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boronic acid molecules and two V(B2O)2 clusters. In each V(B2O)2 cluster, V is bonded in an octahedral geometry to four equivalent B and two equivalent O atoms. All V–B bond lengths are 2.23 Å. Both V–O bond lengths are 2.15 Å. B is bonded in a single-bond geometry to one V and one O atom. The B–O bond length is 1.37 Å. O is bonded in a distorted bent 150 degrees geometry to one V and two equivalent B atoms.
DOI: 10.17188/1719666
title: Materials Data on LuZr by Materials Project

description: LuZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Lu and six equivalent Zr atoms to form LuLu6Zr6 cuboctahedra that share corners with eighteen equivalent LuLu6Zr6 cuboctahedra, edges with six equivalent LuLu6Zr6 cuboctahedra, edges with twelve equivalent ZrLu6Zr6 cuboctahedra, faces with eight equivalent LuLu6Zr6 cuboctahedra, and faces with twelve equivalent ZrLu6Zr6 cuboctahedra. All Lu–Lu bond lengths are 3.38 Å. All Lu–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Lu and six equivalent Zr atoms to form ZrLu6Zr6 cuboctahedra that share corners with eighteen equivalent ZrLu6Zr6 cuboctahedra, edges with six equivalent ZrLu6Zr6 cuboctahedra, edges with twelve equivalent LuLu6Zr6 cuboctahedra, faces with eight equivalent ZrLu6Zr6 cuboctahedra, and faces with twelve equivalent LuLu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.38 Å.
DOI: 10.17188/1719667
title: Materials Data on BaSr2(PO4)2 by Materials Project

description: BaSr2(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.72 Å) and six longer (3.20 Å) Ba–O bond lengths. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.80 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, three equivalent Sr2+, and one P5+ atom.
DOI: 10.17188/1719668
title: Materials Data on Na2Sb3O8 by Materials Project

description: Na2Sb3O8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with nine equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are three shorter (2.32 Å) and one longer (2.33 Å) Na–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with four equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na and two equivalent Sb atoms. In the second O site, O is bonded to one Na and three equivalent Sb atoms to form distorted corner-sharing ONaSb3 tetrahedra.
DOI: 10.17188/1719669
title: Materials Data on Rb2CoPb(NO2)6 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: 10.17188/1719671
title: Materials Data on Rb2UBr5 by Materials Project

description: Rb2UBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.75 Å. U3+ is bonded to seven Br1- atoms to form distorted edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.93–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb4U trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one U3+ atom. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one U3+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb4U trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent U3+ atoms.
DOI: 10.17188/1719672
title: Materials Data on Sm5(SiB4)2 by Materials Project

description: Sm5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sm+2.80+ sites. In the first Sm+2.80+ site, Sm+2.80+ is bonded in a 12-coordinate geometry to nine B+0.75- and three equivalent Si4- atoms. There are a spread of Sm–B bond distances ranging from 2.70–3.03 Å. There are one shorter (3.16 Å) and two longer (3.20 Å) Sm–Si bond lengths. In the second Sm+2.80+ site, Sm+2.80+ is bonded to two equivalent B+0.75- and four equivalent Si4- atoms to form corner-sharing SmSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Sm–B bond lengths are 2.88 Å. All Sm–Si bond lengths are 2.97 Å. There are three inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to four equivalent Sm+2.80+ and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.79–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to six equivalent Sm+2.80+ and three B+0.75- atoms. The B–B bond length is 1.89 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to five Sm+2.80+ and four equivalent B+0.75- atoms. Si4- is bonded in a 9-coordinate geometry to eight Sm+2.80+ and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1719673
title: Materials Data on VCrC by Materials Project

description: VCrC is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of V–C bond distances ranging from 1.99–2.03 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Cr–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr2+ atoms to form CV2Cr4 octahedra that share corners with eight CV2Cr4 octahedra and edges with two equivalent CV4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second C4- site, C4- is bonded to four equivalent V2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing CV4Cr2 octahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1719674
title: Materials Data on Co3Rh by Materials Project

description: RhCo3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rh is bonded to six equivalent Rh and six equivalent Co atoms to form RhCo6Rh6 cuboctahedra that share corners with six equivalent RhCo6Rh6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent RhCo6Rh6 cuboctahedra, edges with twelve equivalent CoCo9Rh3 cuboctahedra, faces with six equivalent RhCo6Rh6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Rh–Rh bond lengths are 2.60 Å. All Rh–Co bond lengths are 2.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent RhCo6Rh6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent RhCo6Rh6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.60 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Rh and nine Co atoms to form distorted CoCo9Rh3 cuboctahedra that share corners with eighteen equivalent CoCo9Rh3 cuboctahedra, edges with six equivalent RhCo6Rh6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent RhCo6Rh6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.60 Å.
DOI: 10.17188/1719675
title: Materials Data on Na4FeNi(PO4)3 by Materials Project

description: Na4NiFe(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Fe–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.12 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ni2+, and one P5+ atom to form distorted ONa3NiP trigonal bipyramids that share corners with six equivalent ONa3FeP trigonal bipyramids, an edgeedge with one ONa3FeP trigonal bipyramid, and faces with two equivalent ONa3NiP trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Fe3+, and one P5+ atom to form distorted ONa3FeP trigonal bipyramids that share corners with six equivalent ONa3NiP trigonal bipyramids, an edgeedge with one ONa3NiP trigonal bipyramid, and faces with two equivalent ONa3FeP trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1719676
title: Materials Data on Na3Ni2P2(CO7)2 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: 10.17188/1719677
title: Materials Data on UOF3 by Materials Project

description: UOF3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. U5+ is bonded in a 7-coordinate geometry to three equivalent O2- and seven F1- atoms. All U–O bond lengths are 2.30 Å. There are a spread of U–F bond distances ranging from 2.04–2.74 Å. O2- is bonded in a 3-coordinate geometry to three equivalent U5+ and eight F1- atoms. There are a spread of O–F bond distances ranging from 2.31–2.81 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent U5+, two equivalent O2-, and six F1- atoms. There are three shorter (2.43 Å) and three longer (2.64 Å) F–F bond lengths. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent U5+, three equivalent O2-, and three equivalent F1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one U5+, three equivalent O2-, and three equivalent F1- atoms.
DOI: 10.17188/1719678
title: Materials Data on Ba3TaNb4O15 by Materials Project

description: Ba3TaNb4O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ba–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta4+, and one Nb5+ atom.
DOI: 10.17188/1719680
title: Materials Data on Li4Cr7(PO4)6 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: 10.17188/1719681
title: Materials Data on AgClO3 by Materials Project

description: AgClO3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgClO3 sheets oriented in the (0, 0, 1) direction. Ag is bonded in a 3-coordinate geometry to three equivalent O atoms. All Ag–O bond lengths are 2.59 Å. O is bonded in a distorted water-like geometry to one Ag and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1719682
title: Materials Data on NaTmCl4 by Materials Project

description: NaTmCl4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight equivalent TmCl6 octahedra and edges with two equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Na–Cl bond distances ranging from 2.80–2.96 Å. Tm3+ is bonded to six Cl1- atoms to form TmCl6 octahedra that share corners with eight equivalent NaCl6 octahedra and edges with two equivalent TmCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Tm–Cl bond distances ranging from 2.53–2.72 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Tm3+ atom.