cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686493
title: Materials Data on Sc2B4Os5 by Materials Project

description: Sc2Os5B4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Os2- atoms. There are a spread of Sc–Os bond distances ranging from 2.68–2.76 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Os2- atoms. There are a spread of Sc–Os bond distances ranging from 2.68–2.76 Å. There are six inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to six B+1.50+ atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to six B+1.50+ atoms. There are a spread of Os–B bond distances ranging from 2.30–2.32 Å. In the third Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four Sc2+ and four B+1.50+ atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Os–B bond lengths. In the fourth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four Sc2+ and four B+1.50+ atoms. There are two shorter (2.20 Å) and two longer (2.27 Å) Os–B bond lengths. In the fifth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Sc2+ and four equivalent B+1.50+ atoms. All Os–B bond lengths are 2.23 Å. In the sixth Os2- site, Os2- is bonded in a distorted body-centered cubic geometry to four equivalent Sc2+ and four equivalent B+1.50+ atoms. All Os–B bond lengths are 2.23 Å. There are four inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the second B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the third B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids. In the fourth B+1.50+ site, B+1.50+ is bonded to six Os2- atoms to form a mixture of distorted edge, face, and corner-sharing BOs6 pentagonal pyramids.
DOI: 10.17188/1686495
title: Materials Data on FeBP2NO9 by Materials Project

description: (FeBP2O9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one FeBP2O9 framework. In the FeBP2O9 framework, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one B3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom.
DOI: 10.17188/1686496
title: Materials Data on Sc2TlGa by Materials Project

description: Sc2TlGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2TlGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Tl and one Ga atom. The Sc–Tl bond length is 2.88 Å. The Sc–Ga bond length is 2.63 Å. Tl is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1686497
title: Materials Data on Sc2CuRh by Materials Project

description: Sc2RhCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RhCu ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Rh and one Cu atom. The Sc–Rh bond length is 2.26 Å. The Sc–Cu bond length is 2.65 Å. Rh is bonded in a linear geometry to two equivalent Sc atoms. Cu is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1686498
title: Materials Data on HfAlCu by Materials Project

description: HfCuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Cu, and seven Al atoms. There are one shorter (3.12 Å) and two longer (3.18 Å) Hf–Hf bond lengths. There are three shorter (2.91 Å) and two longer (3.09 Å) Hf–Cu bond lengths. There are a spread of Hf–Al bond distances ranging from 3.02–3.08 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Cu, and five Al atoms. The Hf–Hf bond length is 3.02 Å. There are a spread of Hf–Cu bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Hf and six Al atoms to form CuHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Cu4 cuboctahedra, corners with fourteen CuHf6Al6 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with four equivalent CuHf6Al2Cu4 cuboctahedra, and faces with fourteen AlHf6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.51–2.64 Å. In the second Cu site, Cu is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with eight CuHf6Al6 cuboctahedra, corners with ten AlHf6Al2Cu4 cuboctahedra, edges with two equivalent CuHf6Al2Cu4 cuboctahedra, edges with four equivalent AlHf6Al4Cu2 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with ten CuHf6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.72 Å. Both Cu–Al bond lengths are 2.51 Å. In the third Cu site, Cu is bonded to six Hf, four equivalent Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with six CuHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Cu4 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with eight equivalent CuHf6Al2Cu4 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted AlHf6Al2Cu4 cuboctahedra that share corners with four equivalent AlHf6Al4Cu2 cuboctahedra, corners with eight CuHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Cu4 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with twelve CuHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Hf, two equivalent Cu, and four Al atoms to form distorted AlHf6Al4Cu2 cuboctahedra that share corners with eight AlHf6Al2Cu4 cuboctahedra, corners with ten CuHf6Al2Cu4 cuboctahedra, edges with two equivalent AlHf6Al4Cu2 cuboctahedra, edges with four equivalent CuHf6Al2Cu4 cuboctahedra, faces with eight CuHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.69 Å) Al–Al bond lengths.
DOI: 10.17188/1686499
title: Materials Data on CoNiGe by Materials Project

description: NiCoGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. All Co–Ni bond lengths are 2.64 Å. There are three shorter (2.32 Å) and two longer (2.52 Å) Co–Ge bond lengths. Ni is bonded in a 6-coordinate geometry to six equivalent Co, two equivalent Ni, and six equivalent Ge atoms. Both Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.64 Å. Ge is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ni atoms.
DOI: 10.17188/1686500
title: Materials Data on Li3(NiO2)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: 10.17188/1686501
title: Materials Data on SbPt3 by Materials Project

description: Pt3Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pt+0.67+ sites. In the first Pt+0.67+ site, Pt+0.67+ is bonded in a square co-planar geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 2.86 Å. In the second Pt+0.67+ site, Pt+0.67+ is bonded in a square co-planar geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 3.08 Å. In the third Pt+0.67+ site, Pt+0.67+ is bonded to four equivalent Sb2- atoms to form a mixture of distorted corner and edge-sharing PtSb4 tetrahedra. All Pt–Sb bond lengths are 2.81 Å. Sb2- is bonded to twelve Pt+0.67+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPt12 cuboctahedra.
DOI: 10.17188/1686502
title: Materials Data on Mg3Ti2(Si2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686503
title: Materials Data on TaNbOs2 by Materials Project

description: TaNbOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNbOs2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Os atoms. Both Ta–Os bond lengths are 2.35 Å. Nb is bonded in a linear geometry to two equivalent Os atoms. Both Nb–Os bond lengths are 2.34 Å. Os is bonded in a linear geometry to one Ta and one Nb atom.
DOI: 10.17188/1686504
title: Materials Data on SrYMg6 by Materials Project

description: SrMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Y2Mg8 cuboctahedra, and faces with four equivalent YMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.38–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Y atoms to form distorted MgSr2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgSr2Y2Mg8 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six equivalent MgSr2Y2Mg8 cuboctahedra. There are six shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. There are one shorter (3.37 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.56 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.31 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Y2Mg8 cuboctahedra.
DOI: 10.17188/1686505
title: Materials Data on TiH3CO5 by Materials Project

description: Ti2C2H4O9H2O crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight water molecules and one Ti2C2H4O9 framework. In the Ti2C2H4O9 framework, Ti3+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ and one C4+ atom.
DOI: 10.17188/1686506
title: Materials Data on Sc2Be17 by Materials Project

description: Be17Sc2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Sc atoms to form distorted BeSc2Be10 cuboctahedra that share corners with twenty-two BeSc2Be10 cuboctahedra, edges with ten BeSc3Be9 cuboctahedra, and faces with eighteen BeSc2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.30 Å. Both Be–Sc bond lengths are 2.84 Å. In the second Be site, Be is bonded to nine Be and three Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.37 Å. There are a spread of Be–Sc bond distances ranging from 2.78–2.89 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Sc atom. There are one shorter (2.12 Å) and six longer (2.41 Å) Be–Be bond lengths. The Be–Sc bond length is 2.60 Å. In the fourth Be site, Be is bonded to ten Be and two Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc2Be10 cuboctahedra. There are one shorter (2.14 Å) and one longer (2.18 Å) Be–Be bond lengths. There are one shorter (2.69 Å) and one longer (2.71 Å) Be–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Sc site, Sc is bonded in a 8-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1686507
title: Materials Data on SnPS3 by Materials Project

description: SnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnPS3 sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are two shorter (2.96 Å) and four longer (2.97 Å) Sn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one P4+ atom.
DOI: 10.17188/1686508
title: Materials Data on Ca2MgFe(SiO3)4 by Materials Project

description: Ca2MgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. There are two 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 FeO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.
DOI: 10.17188/1686509
title: Materials Data on MgCu(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686510
title: Materials Data on AlReTc2 by Materials Project

description: ReTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ReTc2Al ribbons oriented in the (1, 0, 0) direction. Re3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Re–Tc bond lengths are 2.21 Å. Tc3- is bonded in a linear geometry to one Re3+ and one Al3+ atom. The Tc–Al bond length is 2.49 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1686511
title: Materials Data on Rb3FeS3 by Materials Project

description: Rb3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.73 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe3+ atom.
DOI: 10.17188/1686513
title: Materials Data on HfTl2Se3 by Materials Project

description: Tl2HfSe3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with three equivalent TlSe6 octahedra, edges with three equivalent TlSe6 octahedra, and edges with four equivalent HfSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Hf–Se bond distances ranging from 2.58–2.82 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.55 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form distorted TlSe6 octahedra that share corners with three equivalent HfSe6 octahedra, edges with three equivalent HfSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Tl–Se bond distances ranging from 3.12–3.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Hf4+ and three equivalent Tl1+ atoms.