cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739424
title: Materials Data on SbTeOs by Materials Project

description: OsSbTe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os1- is bonded to three equivalent Sb3+ and three equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing OsSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Os–Sb bond distances ranging from 2.69–2.72 Å. There are one shorter (2.62 Å) and two longer (2.63 Å) Os–Te bond lengths. Sb3+ is bonded in a 4-coordinate geometry to three equivalent Os1- and one Te2- atom. The Sb–Te bond length is 2.94 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Os1- and one Sb3+ atom.
DOI: 10.17188/1739425
title: Materials Data on Ca(Cu3O4)2 by Materials Project

description: Ca(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.33 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded to one Ca2+ and three equivalent Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OCaCu3 trigonal pyramids.
DOI: 10.17188/1739426
title: Materials Data on CaRuN2 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: 10.17188/1739427
title: Materials Data on Bi2WO6 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: 10.17188/1739428
title: Materials Data on Cs2VH2(OF2)2 by Materials Project

description: Cs2VH2(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+, four equivalent O2-, and eight F1- atoms. Both Cs–H bond lengths are 3.33 Å. There are two shorter (3.28 Å) and two longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.18–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.93 Å. V4+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (2.31 Å) V–O bond length. There is two shorter (1.95 Å) and two longer (1.98 Å) V–F bond length. H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V4+ atom.
DOI: 10.17188/1739429
title: Materials Data on SbTeN 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: 10.17188/1739430
title: Materials Data on Sb8Pd3Au by Materials Project

description: Pd3AuSb8 is Pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pd2+ is bonded to six Sb+0.62- atoms to form PdSb6 octahedra that share corners with four equivalent AuSb6 octahedra, corners with eight equivalent PdSb6 octahedra, and corners with two equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Pd–Sb bond distances ranging from 2.71–2.74 Å. Au1- is bonded to six equivalent Sb+0.62- atoms to form AuSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb+0.62- sites. In the first Sb+0.62- site, Sb+0.62- is bonded to three equivalent Pd2+ and one Sb+0.62- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with three equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å. In the second Sb+0.62- site, Sb+0.62- is bonded in a 4-coordinate geometry to two equivalent Pd2+, one Au1-, and one Sb+0.62- atom. The Sb–Sb bond length is 2.87 Å.
DOI: 10.17188/1739432
title: Materials Data on Dy3(Co2Sn)4 by Materials Project

description: Dy3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Dy–Co bond distances ranging from 3.03–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.17–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Dy and four Sn atoms. There are three shorter (2.52 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Dy, seven Co, and three equivalent Sn atoms to form distorted CoDy2Co7Sn3 cuboctahedra that share corners with four equivalent CoDy2Co7Sn3 cuboctahedra, corners with five equivalent SnDy4Co8 cuboctahedra, faces with six equivalent SnDy4Co8 cuboctahedra, and faces with eight CoDy2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.60 Å. There are one shorter (2.63 Å) and two longer (2.65 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Dy, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.65–2.77 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnDy4Co8 cuboctahedra, faces with six equivalent SnDy4Co8 cuboctahedra, and faces with eight CoDy2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Dy and eight Co atoms to form distorted SnDy4Co8 cuboctahedra that share corners with four equivalent SnDy4Co8 cuboctahedra, corners with six CoDy2Co7Sn3 cuboctahedra, faces with eight CoDy2Co7Sn3 cuboctahedra, and faces with eight equivalent SnDy4Co8 cuboctahedra.
DOI: 10.17188/1739433
title: Materials Data on Tb10(SiSb)3 by Materials Project

description: Tb10(SiSb)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Si and three equivalent Sb atoms. Both Tb–Si bond lengths are 3.46 Å. There are two shorter (3.04 Å) and one longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three equivalent Si and two equivalent Sb atoms. There are two shorter (3.02 Å) and one longer (3.19 Å) Tb–Si bond lengths. Both Tb–Sb bond lengths are 3.46 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to three equivalent Si and three equivalent Sb atoms. All Tb–Si bond lengths are 3.10 Å. All Tb–Sb bond lengths are 3.16 Å. Si is bonded in a 9-coordinate geometry to nine Tb atoms. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1739434
title: Materials Data on VRe2Si by Materials Project

description: VRe2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VRe2Si ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Re atoms. Both V–Re bond lengths are 2.16 Å. Re is bonded in a linear geometry to one V and one Si atom. The Re–Si bond length is 2.31 Å. Si is bonded in a linear geometry to two equivalent Re atoms.
DOI: 10.17188/1739435
title: Materials Data on NbCrO4 by Materials Project

description: CrNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+ and three Cr3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Cr3+ atoms.
DOI: 10.17188/1739436
title: Materials Data on Nd2Ge5Ir3 by Materials Project

description: Nd2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Nd–Ir bond distances ranging from 3.18–3.59 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Nd and six Ge atoms. There are four shorter (2.55 Å) and two longer (2.68 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Nd and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.42–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Nd, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, three Ir, and two equivalent Ge atoms.
DOI: 10.17188/1739437
title: Materials Data on Ca3CoRhO6 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: 10.17188/1739438
title: Materials Data on Fe6BC by Materials Project

description: Fe6BC is Cementite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.61 Å. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent C atoms. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent B and one C atom. There are one shorter (2.05 Å) and one longer (2.07 Å) Fe–B bond lengths. The Fe–C bond length is 2.28 Å. In the fourth Fe site, Fe is bonded in a distorted water-like geometry to one B and two equivalent C atoms. The Fe–B bond length is 2.35 Å. Both Fe–C bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to nine Fe atoms. C is bonded in a 6-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1739439
title: Materials Data on Nd(ZnSi)2 by Materials Project

description: NdZn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Nd–Zn bond lengths are 3.41 Å. All Nd–Si bond lengths are 3.14 Å. Zn is bonded to four equivalent Nd and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ZnNd4Si4 tetrahedra. All Zn–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1739440
title: Materials Data on Hf6Zn16Cu7 by Materials Project

description: Hf6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Cu and eight Zn atoms. All Hf–Cu bond lengths are 3.10 Å. There are four shorter (2.85 Å) and four longer (3.05 Å) Hf–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Hf and eight Zn atoms to form a mixture of distorted face and corner-sharing CuHf4Zn8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.65 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.50 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Hf, three equivalent Cu, and three equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Hf, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.89 Å.
DOI: 10.17188/1739441
title: Materials Data on TiTc2Sn by Materials Project

description: TiTc2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTc2Sn ribbons oriented in the (1, 0, 0) direction. Ti4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.15 Å. Tc3- is bonded in a linear geometry to one Ti4+ and one Sn2+ atom. The Tc–Sn bond length is 2.61 Å. Sn2+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1739442
title: Materials Data on K3UF6 by Materials Project

description: K3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.45 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.24 Å) and four longer (2.26 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one U3+ atom.
DOI: 10.17188/1739443
title: Materials Data on VFe7N4 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: 10.17188/1739444
title: Materials Data on RbMg6Mo by Materials Project

description: RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.47–3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Mo atoms to form MgRb2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Mo2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Mo2 cuboctahedra. There are six shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Mo2 cuboctahedra.
DOI: 10.17188/1739445
title: Materials Data on Li2V3(OF)4 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: 10.17188/1739446
title: Materials Data on Rb2MnSi5O12 by Materials Project

description: Rb2MnSi5O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Rb–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.06 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms.
DOI: 10.17188/1739447
title: Materials Data on K4Fe2O5 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: 10.17188/1739448
title: Materials Data on Cs3FeS3 by Materials Project

description: Cs3FeS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.05 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.28 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.
DOI: 10.17188/1739449
title: Materials Data on Li2TlHg by Materials Project

description: Li2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgTl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Hg and one Tl atom. The Li–Hg bond length is 2.83 Å. The Li–Tl bond length is 2.85 Å. Hg is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1739450
title: Materials Data on NbV2Fe by Materials Project

description: NbV2Fe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbV2Fe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent V atoms. Both Nb–V bond lengths are 2.23 Å. V is bonded in a linear geometry to one Nb and one Fe atom. The V–Fe bond length is 2.21 Å. Fe is bonded in a linear geometry to two equivalent V atoms.