cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723910
title: Materials Data on UCuNiGe2 by Materials Project

description: UNiCuGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to four equivalent Ni, four equivalent Cu, and eight equivalent Ge atoms. All U–Ni bond lengths are 3.22 Å. All U–Cu bond lengths are 3.22 Å. All U–Ge bond lengths are 3.12 Å. Ni is bonded to four equivalent U and four equivalent Ge atoms to form distorted NiU4Ge4 tetrahedra that share corners with four equivalent CuU4Ge4 tetrahedra, corners with eight equivalent NiU4Ge4 tetrahedra, edges with two equivalent CuU4Ge4 tetrahedra, edges with four equivalent NiU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.39 Å. Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with four equivalent NiU4Ge4 tetrahedra, corners with eight equivalent CuU4Ge4 tetrahedra, edges with two equivalent NiU4Ge4 tetrahedra, edges with four equivalent CuU4Ge4 tetrahedra, and faces with four equivalent NiU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.39 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Ni, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1723911
title: Materials Data on BaN by Materials Project

description: BaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.86 Å. N2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1723912
title: Materials Data on PH5CO3 by Materials Project

description: CPH5O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CPH5O3 sheets oriented in the (0, 0, 1) direction. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.78 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded in a tetrahedral geometry to one C4- and three O2- atoms. There is one shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. 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 (1.54 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 (1.03 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three 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 bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1723913
title: Materials Data on Tm5SbPd2 by Materials Project

description: Tm5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd4 octahedra that share corners with six equivalent TmSb2Pd4 octahedra, corners with sixteen equivalent TmSb2Pd3 trigonal bipyramids, and faces with eight equivalent TmSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tm–Pd bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd3 trigonal bipyramids that share corners with four equivalent TmSb2Pd4 octahedra, corners with twelve equivalent TmSb2Pd3 trigonal bipyramids, edges with seven equivalent TmSb2Pd3 trigonal bipyramids, faces with two equivalent TmSb2Pd4 octahedra, and a faceface with one TmSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Sb bond lengths are 3.23 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1723914
title: Materials Data on U2Nb6O21 by Materials Project

description: U2Nb6O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent U6+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.
DOI: 10.17188/1723915
title: Materials Data on Mg5In by Materials Project

description: Mg5In crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. Both Mg–In bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with nine equivalent MgMg9In3 cuboctahedra, corners with nine equivalent InMg12 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with three equivalent InMg12 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen equivalent MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg9In3 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. Both Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with eighteen equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra.
DOI: 10.17188/1723916
title: Materials Data on Mn2TeSe by Materials Project

description: Mn2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing MnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Te bond lengths are 2.87 Å. All Mn–Se bond lengths are 2.70 Å. Te2- is bonded to six equivalent Mn2+ atoms to form TeMn6 octahedra that share corners with six equivalent SeMn6 octahedra, edges with six equivalent TeMn6 octahedra, and edges with six equivalent SeMn6 octahedra. The corner-sharing octahedral tilt angles are 5°. Se2- is bonded to six equivalent Mn2+ atoms to form SeMn6 octahedra that share corners with six equivalent TeMn6 octahedra, edges with six equivalent TeMn6 octahedra, and edges with six equivalent SeMn6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1723917
title: Materials Data on Li2TiVO4 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: 10.17188/1723918
title: Materials Data on Tm4Zr3O12 by Materials Project

description: Tm4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Tm–O bond distances ranging from 2.20–2.46 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TmO7 pentagonal bipyramids and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.18 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OTm3Zr tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OTm3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Tm3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OTm3Zr tetrahedra.
DOI: 10.17188/1723919
title: Materials Data on V2CoO8 by Materials Project

description: V2CoO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.73–2.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a linear geometry to one V and one Co atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one Co atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms.
DOI: 10.17188/1723920
title: Materials Data on Mg5Ga by Materials Project

description: Mg5Ga crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent GaMg12 cuboctahedra, edges with fourteen MgMg10Ga2 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with sixteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.16 Å. Both Mg–Ga bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with nine equivalent MgMg9Ga3 cuboctahedra, corners with nine equivalent GaMg12 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with seventeen MgMg10Ga2 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ga bond lengths are 3.14 Å. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ga3 cuboctahedra, edges with six equivalent GaMg12 cuboctahedra, edges with twelve equivalent MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.
DOI: 10.17188/1723921
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1723922
title: Materials Data on ZrH32C10IN5 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: 10.17188/1723923
title: Materials Data on Pr3Ti by Materials Project

description: Pr3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Ti atoms to form distorted PrPr8Ti4 cuboctahedra that share corners with twelve equivalent PrPr8Ti4 cuboctahedra, edges with eight equivalent TiPr12 cuboctahedra, edges with sixteen equivalent PrPr8Ti4 cuboctahedra, faces with four equivalent TiPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Ti4 cuboctahedra. All Pr–Pr bond lengths are 3.51 Å. All Pr–Ti bond lengths are 3.51 Å. Ti is bonded to twelve equivalent Pr atoms to form TiPr12 cuboctahedra that share corners with twelve equivalent TiPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Ti4 cuboctahedra, faces with six equivalent TiPr12 cuboctahedra, and faces with twelve equivalent PrPr8Ti4 cuboctahedra.
DOI: 10.17188/1723924
title: Materials Data on Li2Ni2(SO4)3 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: 10.17188/1723925
title: Materials Data on Y3Th3Mn23 by Materials Project

description: Th3Y3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.92–3.14 Å. Y is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.08 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Th, one Y, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.98 Å. In the second Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.49–2.69 Å. In the third Mn site, Mn is bonded to two equivalent Th, two equivalent Y, and eight Mn atoms to form a mixture of face and corner-sharing MnY2Th2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.65 Å. In the fourth Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form a mixture of face and corner-sharing MnTh3Mn9 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.57 Å) Mn–Mn bond lengths. In the fifth Mn site, Mn is bonded in a distorted q6 geometry to one Th, two equivalent Y, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.48–2.62 Å. In the sixth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Y and nine Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the seventh Mn site, Mn is bonded to two equivalent Th, one Y, and nine Mn atoms to form a mixture of face and corner-sharing MnYTh2Mn9 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.57 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.64 Å. In the ninth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Th and ten Mn atoms. In the tenth Mn site, Mn is bonded in a 10-coordinate geometry to one Th, two equivalent Y, and ten Mn atoms. The Mn–Mn bond length is 3.00 Å. In the eleventh Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Y and ten Mn atoms.
DOI: 10.17188/1723926
title: Materials Data on SnIBr by Materials Project

description: SnIBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnIBr ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to two equivalent I1- and three equivalent Br1- atoms to form edge-sharing SnI2Br3 square pyramids. Both Sn–I bond lengths are 3.12 Å. There are one shorter (2.81 Å) and two longer (3.15 Å) Sn–Br bond lengths. I1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.
DOI: 10.17188/1723927
title: Materials Data on Zr3Si by Materials Project

description: Zr3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Si atoms to form distorted ZrZr8Si4 cuboctahedra that share corners with four equivalent SiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Si4 cuboctahedra, edges with six equivalent SiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Si4 cuboctahedra, faces with four equivalent SiZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Si4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.95–3.17 Å. There are two shorter (3.01 Å) and two longer (3.06 Å) Zr–Si bond lengths. Si is bonded to twelve equivalent Zr atoms to form SiZr12 cuboctahedra that share corners with six equivalent SiZr12 cuboctahedra, corners with twelve equivalent ZrZr8Si4 cuboctahedra, edges with eighteen equivalent ZrZr8Si4 cuboctahedra, faces with eight equivalent SiZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Si4 cuboctahedra.
DOI: 10.17188/1723928
title: Materials Data on Nb4GeS8 by Materials Project

description: (NbS2)2Nb2GeS4 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2GeS4 sheet oriented in the (0, 0, 1) direction and two NbS2 sheets oriented in the (0, 0, 1) direction. In the Nb2GeS4 sheet, there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra, edges with six equivalent NbS6 pentagonal pyramids, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent GeS6 octahedra, edges with three equivalent GeS6 octahedra, and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.48 Å) and three longer (2.54 Å) Nb–S bond lengths. Ge4+ is bonded to six S2- atoms to form distorted GeS6 octahedra that share corners with nine NbS6 pentagonal pyramids, edges with six equivalent GeS6 octahedra, edges with three equivalent NbS6 pentagonal pyramids, and a faceface with one NbS6 pentagonal pyramid. There are three shorter (2.75 Å) and three longer (2.82 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Nb3+ and three equivalent Ge4+ atoms to form distorted edge-sharing SNb3Ge3 octahedra. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In each NbS2 sheet, Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.50 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1723929
title: Materials Data on TmB2Ir3 by Materials Project

description: TmIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Ir, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.14 Å. All Tm–Ir bond lengths are 3.15 Å. All Tm–B bond lengths are 3.15 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ir atoms.