cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355261
title: Materials Data on ScGa5Fe by Materials Project

description: ScFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.46 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are two shorter (2.92 Å) and four longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.
DOI: 10.17188/1355262
title: Materials Data on FeNiSn by Materials Project

description: FeNiSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 6-coordinate geometry to two equivalent Fe, six equivalent Ni, and six equivalent Sn atoms. Both Fe–Fe bond lengths are 2.61 Å. All Fe–Ni bond lengths are 2.80 Å. All Fe–Sn bond lengths are 2.80 Å. Ni is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Sn atoms. There are three shorter (2.48 Å) and two longer (2.61 Å) Ni–Sn bond lengths. Sn is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Ni atoms.
DOI: 10.17188/1355263
title: Materials Data on ThSiTe by Materials Project

description: ThSiTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Si and five equivalent Te atoms. All Th–Si bond lengths are 3.05 Å. There are four shorter (3.20 Å) and one longer (3.54 Å) Th–Te bond lengths. Si is bonded in a distorted square co-planar geometry to four equivalent Th atoms. Te is bonded in a 5-coordinate geometry to five equivalent Th atoms.
DOI: 10.17188/1355264
title: Materials Data on Ce2(CuGe)3 by Materials Project

description: Ce2(CuGe)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Cu and six Ge atoms. There are a spread of Ce–Cu bond distances ranging from 3.12–3.29 Å. There are four shorter (3.19 Å) and two longer (3.22 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Cu and eight Ge atoms. There are two shorter (3.18 Å) and four longer (3.26 Å) Ce–Cu bond lengths. There are four shorter (3.13 Å) and four longer (3.25 Å) Ce–Ge bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Ce, two equivalent Cu, and six Ge atoms. Both Cu–Cu bond lengths are 2.50 Å. There are two shorter (2.50 Å) and four longer (2.97 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ge atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Cu–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Cu, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ce, six Cu, and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ce and three Cu atoms.
DOI: 10.17188/1355265
title: Materials Data on Pr2Fe2Si2C by Materials Project

description: Pr2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Pr–Si bond distances ranging from 3.05–3.22 Å. Both Pr–C bond lengths are 2.69 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.30 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Pr3+ and three equivalent Fe3+ atoms. C4- is bonded to four equivalent Pr3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CPr4Fe2 octahedra.
DOI: 10.17188/1355266
title: Materials Data on TbGaI by Materials Project

description: TbGaI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TbGaI sheet oriented in the (0, 0, 1) direction. Tb is bonded to six equivalent Ga and three equivalent I atoms to form a mixture of distorted edge and face-sharing TbGa6I3 octahedra. There are three shorter (2.95 Å) and three longer (3.40 Å) Tb–Ga bond lengths. All Tb–I bond lengths are 3.15 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.53 Å. I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1355267
title: Materials Data on ErGa5Co by Materials Project

description: ErCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with four equivalent ErGa12 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra. All Er–Ga bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and six longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra.
DOI: 10.17188/1355268
title: Materials Data on Cs2CaCl4 by Materials Project

description: Cs2CaCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.85 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (2.74 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted corner and edge-sharing ClCs5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1355269
title: Materials Data on Mn(NCl2)2 by Materials Project

description: MnCl4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.39 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1355270
title: Materials Data on LuAu3 by Materials Project

description: LuAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Lu3+ is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing LuAu12 cuboctahedra. There are a spread of Lu–Au bond distances ranging from 2.97–3.07 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Lu3+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Lu3+ atoms.
DOI: 10.17188/1355271
title: Materials Data on LuGa2Ni by Materials Project

description: LuNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.79 Å) and two longer (2.97 Å) Lu–Ni bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.93–3.22 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. There are two shorter (2.50 Å) and four longer (2.53 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Lu, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.83 Å) Ga–Ga bond lengths.
DOI: 10.17188/1355272
title: Materials Data on V(CoSe2)2 by Materials Project

description: V(CoSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.52 Å) and four longer (2.53 Å) V–Se bond lengths. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.49 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one V4+ and three equivalent Co2+ atoms.
DOI: 10.17188/1355273
title: Materials Data on CeSi2Rh by Materials Project

description: CeRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.19–3.24 Å. Rh4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.43 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to six equivalent Ce4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce4+ and four equivalent Rh4+ atoms.
DOI: 10.17188/1355274
title: Materials Data on PrScSi by Materials Project

description: PrScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are four shorter (3.18 Å) and one longer (3.26 Å) Pr–Si bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.89 Å. Si is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Sc atoms.
DOI: 10.17188/1355275
title: Materials Data on YbB2Ir3 by Materials Project

description: YbIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to two equivalent Yb, twelve equivalent Ir, and six equivalent B atoms. Both Yb–Yb bond lengths are 2.93 Å. All Yb–Ir bond lengths are 3.17 Å. All Yb–B bond lengths are 3.25 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Yb and four equivalent B atoms. All Ir–B bond lengths are 2.19 Å. B is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ir atoms.
DOI: 10.17188/1355276
title: Materials Data on TmU2S3O2 by Materials Project

description: U2TmS3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.95 Å. All U–O bond lengths are 2.33 Å. Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–S bond lengths are 2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Tm3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Tm3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1355277
title: Materials Data on Zr(VGa2)2 by Materials Project

description: Zr(VGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.78 Å) and eight longer (3.17 Å) Zr–Ga bond lengths. V is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both V–V bond lengths are 2.60 Å. All V–Ga bond lengths are 2.68 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are two shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.56 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent V, and four Ga atoms. Both Ga–Ga bond lengths are 2.78 Å.
DOI: 10.17188/1355278
title: Materials Data on Pr2AlNO3 by Materials Project

description: Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Pr–N bond lengths are 2.67 Å. There are one shorter (2.42 Å) and four longer (2.67 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Pr–N bond length is 2.39 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Pr–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al–N bond length is 2.03 Å. There are four shorter (1.88 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Pr3+ and one Al3+ atom to form distorted NPr5Al octahedra that share a cornercorner with one OPr5Al octahedra, corners with four equivalent NPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Pr3+ and one Al3+ atom to form distorted OPr5Al octahedra that share a cornercorner with one NPr5Al octahedra, corners with four equivalent OPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1355279
title: Materials Data on Lu(TiGa2)2 by Materials Project

description: Lu(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.86 Å) and eight longer (3.31 Å) Lu–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms.
DOI: 10.17188/1355280
title: Materials Data on Sc(TiGa2)2 by Materials Project

description: Sc(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.81 Å) and eight longer (3.31 Å) Sc–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.75 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms.
DOI: 10.17188/1355281
title: Materials Data on AlAsPt5 by Materials Project

description: Pt5AlAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 2-coordinate geometry to two equivalent Pt, two equivalent Al3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.77 Å. Both Pt–Al bond lengths are 2.77 Å. Both Pt–As bond lengths are 2.56 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.82 Å. Al3+ is bonded to twelve Pt atoms to form distorted AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1355282
title: Materials Data on Er2Fe2Si2C by Materials Project

description: Er2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Er–Si bond distances ranging from 2.97–3.01 Å. Both Er–C bond lengths are 2.55 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Er3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.68 Å. C4- is bonded to four equivalent Er3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CEr4Fe2 octahedra.
DOI: 10.17188/1355283
title: Materials Data on NbTl3Se4 by Materials Project

description: NbTl3Se4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two NbTl3Se4 frameworks. Nb5+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Nb–Se bond lengths are 2.42 Å. Tl1+ is bonded in a 8-coordinate geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.30 Å. Se2- is bonded in a 1-coordinate geometry to one Nb5+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1355284
title: Materials Data on GeRu by Materials Project

description: RuGe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.47–2.82 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Ru atoms.