cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194933
title: Materials Data on Hf(FeGe)6 by Materials Project

description: HfFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing HfFe12Ge8 hexagonal bipyramids. All Hf–Fe bond lengths are 3.23 Å. There are two shorter (2.76 Å) and six longer (2.92 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Hf, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.
DOI: 10.17188/1194934
title: Materials Data on Sc3InB by Materials Project

description: Sc3InB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent In and two equivalent B atoms. All Sc–In bond lengths are 3.32 Å. Both Sc–B bond lengths are 2.34 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent InSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194935
title: Materials Data on PbCN2 by Materials Project

description: PbCN2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PbCN2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to five N3- atoms to form edge-sharing PbN5 square pyramids. There are a spread of Pb–N bond distances ranging from 2.39–2.68 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom.
DOI: 10.17188/1194936
title: Materials Data on YSiRh by Materials Project

description: YRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Y–Rh bond distances ranging from 2.98–3.32 Å. There are a spread of Y–Si bond distances ranging from 2.98–3.03 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.48–2.63 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Rh atoms.
DOI: 10.17188/1194937
title: Materials Data on EuAsAu by Materials Project

description: EuAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of face and edge-sharing EuAs6Au6 cuboctahedra. All Eu–Au bond lengths are 3.32 Å. All Eu–As bond lengths are 3.32 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.60 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1194938
title: Materials Data on NbGa3 by Materials Project

description: NbGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight equivalent GaNb4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.92 Å) Nb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Ga atoms to form GaNb4Ga8 cuboctahedra that share corners with twelve equivalent GaNb4Ga8 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with eight equivalent GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with ten equivalent GaNb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1194939
title: Materials Data on CeMgPd by Materials Project

description: MgCePd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.73 Å) and two longer (2.97 Å) Mg–Pd bond lengths. Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.07 Å) and one longer (3.18 Å) Ce–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.
DOI: 10.17188/1194940
title: Materials Data on Cs2CuPb(NO2)6 by Materials Project

description: Cs2PbCu(NO2)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional and consists of four copper molecules and one Cs2Pb(NO2)6 framework. In the Cs2Pb(NO2)6 framework, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.24–3.29 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent CsO12 cuboctahedra. There are eight shorter (2.88 Å) and four longer (2.91 Å) Pb–O bond lengths. There are three inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one Pb2+, and one N3+ atom.
DOI: 10.17188/1194941
title: Materials Data on Ce2In by Materials Project

description: Ce2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ce and five equivalent In atoms to form a mixture of corner and face-sharing CeCe6In5 trigonal bipyramids. All Ce–Ce bond lengths are 3.58 Å. There are three shorter (3.17 Å) and two longer (3.35 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eight Ce and six equivalent In atoms. Both Ce–Ce bond lengths are 3.35 Å. All Ce–In bond lengths are 3.58 Å. In is bonded in a 11-coordinate geometry to eleven Ce atoms.
DOI: 10.17188/1194942
title: Materials Data on MgPbF6 by Materials Project

description: MgPbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mg–F bond lengths are 2.01 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Pb–F bond lengths are 2.10 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Pb4+ atom.
DOI: 10.6084/m9.figshare.13660916
title: Gardner Repository.xlsx

description: Primary and Supplementary Data for Gardner et al 2021npj Precision Oncology
DOI: 10.17188/1194943
title: Materials Data on La2CuO4 by Materials Project

description: La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.6084/m9.figshare.13660916.v1
title: Gardner Repository.xlsx

description: Primary and Supplementary Data for Gardner et al 2021npj Precision Oncology
DOI: 10.17188/1194944
title: Materials Data on EuTe by Materials Project

description: EuTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Eu–Te bond lengths are 3.50 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Eu2+ atoms.
DOI: 10.17188/1194945
title: Materials Data on LaMnSi by Materials Project

description: LaMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaMnSi sheet oriented in the (0, 0, 1) direction. La2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All La–Si bond lengths are 3.06 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.42 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent La2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1194946
title: Materials Data on ErMnSi by Materials Project

description: ErMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Er–Mn bond distances ranging from 2.96–3.29 Å. There are a spread of Er–Si bond distances ranging from 2.90–2.95 Å. Mn is bonded in a 4-coordinate geometry to six equivalent Er and four equivalent Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Mn atoms.
DOI: 10.17188/1194947
title: Materials Data on Sc(FeGe)6 by Materials Project

description: Sc(FeGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing ScFe12Ge8 hexagonal bipyramids. All Sc–Fe bond lengths are 3.24 Å. There are two shorter (2.76 Å) and six longer (2.93 Å) Sc–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.49–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1194948
title: Materials Data on CeB4 by Materials Project

description: CeB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eighteen B atoms. There are a spread of Ce–B bond distances ranging from 2.74–3.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Ce and five B atoms. There is one shorter (1.65 Å) and four longer (1.77 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce and five B atoms. There is one shorter (1.73 Å) and two longer (1.83 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Ce and three B atoms. The B–B bond length is 1.79 Å.
DOI: 10.17188/1194949
title: Materials Data on YInPt by Materials Project

description: YPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Y–Pt bond lengths. There are two shorter (3.22 Å) and four longer (3.37 Å) Y–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Pt–In bond lengths are 2.90 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Pt atoms.
DOI: 10.17188/1194950
title: Materials Data on CeNiC2 by Materials Project

description: CeNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.70 Å) and four longer (2.77 Å) Ce–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Ni–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Ce4+, two equivalent Ni2+, and one C3- atom. The C–C bond length is 1.39 Å.
DOI: 10.17188/1194951
title: Materials Data on LaFeGe3 by Materials Project

description: LaFeGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Fe and twelve Ge atoms. There are one shorter (3.35 Å) and four longer (3.50 Å) La–Fe bond lengths. There are a spread of La–Ge bond distances ranging from 3.15–3.37 Å. Fe is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.28 Å) and four longer (2.36 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.84 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Fe, and four equivalent Ge atoms.
DOI: 10.17188/1194952
title: Materials Data on InSb by Materials Project

description: InSb is High Pressure Cadmuum Telluride structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. In3+ is bonded in a bent 150 degrees geometry to two equivalent Sb3- atoms. Both In–Sb bond lengths are 3.18 Å. Sb3- is bonded to two equivalent In3+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbIn2Sb4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two shorter (3.04 Å) and two longer (3.14 Å) Sb–Sb bond lengths.
DOI: 10.17188/1194953
title: Materials Data on GdInIr by Materials Project

description: GdIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Gd–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Ir–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Ir atoms.
DOI: 10.17188/1194954
title: Materials Data on NbPbS2 by Materials Project

description: NbPbS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.50 Å. Pb2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pb–S bond lengths are 2.94 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Pb2+ atom.
DOI: 10.17188/1194955
title: Materials Data on Ni3(PbSe)2 by Materials Project

description: Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a 2-coordinate geometry to four Pb and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Ni–Pb bond lengths. Both Ni–Se bond lengths are 2.30 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent Se atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.24 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.
DOI: 10.17188/1194956
title: Materials Data on Pr3InC by Materials Project

description: Pr3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Pr3In framework. In the Pr3In framework, Pr is bonded in a linear geometry to two equivalent In atoms. Both Pr–In bond lengths are 2.92 Å. In is bonded to six equivalent Pr atoms to form corner-sharing InPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194957
title: Materials Data on TmN by Materials Project

description: TmN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing TmN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–N bond lengths are 2.41 Å. N3- is bonded to six equivalent Tm3+ atoms to form a mixture of corner and edge-sharing NTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194958
title: Materials Data on BaGd2PtO5 by Materials Project

description: BaGd2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.98 Å) and eight longer (3.01 Å) Ba–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.57 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Pt2+ atom.
DOI: 10.17188/1194959
title: Materials Data on Ba2YbNbO6 by Materials Project

description: YbBa2NbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.03 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.27 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Nb5+ atom.
DOI: 10.17188/1194960
title: Materials Data on Gd(SiPd)2 by Materials Project

description: Gd(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Gd–Pd bond lengths are 3.26 Å. All Gd–Si bond lengths are 3.19 Å. Pd is bonded to four equivalent Gd and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing PdGd4Si4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si is bonded in a 9-coordinate geometry to four equivalent Gd, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1194961
title: Materials Data on TmCoC by Materials Project

description: TmCoC crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tm3+ is bonded to four equivalent C4- atoms to form a mixture of distorted edge and corner-sharing TmC4 tetrahedra. All Tm–C bond lengths are 2.46 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Tm3+ and two equivalent Co1+ atoms to form a mixture of edge and corner-sharing CTm4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.