cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720018
title: Materials Data on ReS2ClO9 by Materials Project

description: ReS2O9Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ReS2O9Cl cluster. Re7+ is bonded to five O2- and one Cl1- atom to form distorted ReClO5 octahedra that share corners with three SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.70–2.25 Å. The Re–Cl bond length is 2.24 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S6+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1720019
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Mg–In bond distances ranging from 3.22–3.33 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Mg–In bond distances ranging from 3.20–3.35 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent In atoms. Both In–In bond lengths are 3.22 Å. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Mg and six In atoms. There are two shorter (3.23 Å) and two longer (3.25 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to six Mg and two equivalent In atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Mg and two equivalent In atoms.
DOI: 10.17188/1720020
title: Materials Data on KH2OsBr4N by Materials Project

description: KOsNH2Br4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two KOsNH2Br4 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 2-coordinate geometry to one N3-, one H1+, and four Br1- atoms. The K–N bond length is 2.85 Å. The K–H bond length is 2.62 Å. There are two shorter (3.43 Å) and two longer (3.52 Å) K–Br bond lengths. Os4+ is bonded in a 1-coordinate geometry to one N3-, one H1+, and two equivalent Br1- atoms. The Os–N bond length is 1.70 Å. The Os–H bond length is 1.75 Å. Both Os–Br bond lengths are 2.45 Å. N3- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Os4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent Br1- atoms. Both H–Br bond lengths are 1.71 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and one Os4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one K1+ and one Os4+ atom.
DOI: 10.17188/1720021
title: Materials Data on Y2PbAu by Materials Project

description: Y2AuPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Pb atom. The Y–Au bond length is 2.88 Å. The Y–Pb bond length is 2.86 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1720023
title: Materials Data on LaYTl2 by Materials Project

description: LaYTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYTl2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.05 Å. Y is bonded in a linear geometry to two equivalent Tl atoms. Both Y–Tl bond lengths are 3.04 Å. Tl is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1720024
title: Materials Data on CsRb2ScF6 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: 10.17188/1720025
title: Materials Data on Ti2P2O10F by Materials Project

description: Ti2P2O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. The Ti–F bond length is 1.95 Å. In the second Ti site, Ti is bonded to five O and one F atom to form TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.87–1.98 Å. The Ti–F bond length is 2.07 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO5F octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Ti atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Ti atom. F is bonded in a bent 150 degrees geometry to two Ti atoms.
DOI: 10.17188/1720026
title: Materials Data on HfTiFe2 by Materials Project

description: HfTiFe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiFe2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Fe atoms. Both Hf–Fe bond lengths are 2.27 Å. Ti is bonded in a linear geometry to two equivalent Fe atoms. Both Ti–Fe bond lengths are 2.17 Å. Fe is bonded in a linear geometry to one Hf and one Ti atom.
DOI: 10.17188/1720027
title: Materials Data on LaGe2Rh by Materials Project

description: LaRhGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Rh and ten Ge atoms. All La–Rh bond lengths are 3.36 Å. There are a spread of La–Ge bond distances ranging from 3.31–3.41 Å. Rh is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent La, one Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms.
DOI: 10.17188/1720028
title: Materials Data on LiFe2(ClO)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: 10.17188/1720029
title: Materials Data on VP2H13CN3O11 by Materials Project

description: VP2(HO2)5CN3H6H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight guanidinium molecules, eight water molecules, and one VP2(HO2)5 framework. In the VP2(HO2)5 framework, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one P5+, and one H1+ atom.
DOI: 10.17188/1720030
title: Materials Data on Y3MnAlS7 by Materials Project

description: Y3MnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one MnS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one MnS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Y–S bond distances ranging from 2.77–2.93 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, edges with three equivalent YS7 pentagonal bipyramids, faces with two equivalent MnS6 octahedra, and faces with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.45 Å) and three longer (2.69 Å) Mn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent YS7 pentagonal bipyramids and edges with three equivalent YS7 pentagonal bipyramids. All Al–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and two equivalent Mn2+ atoms to form distorted SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four equivalent SY3Mn2 square pyramids, and faces with two equivalent SY3Mn2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra.
DOI: 10.17188/1720031
title: Materials Data on BaTh2S5 by Materials Project

description: BaTh2S5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.66 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.06 Å. In the second Th4+ site, Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.76–2.96 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Th4+ atoms to form distorted STh4 trigonal pyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with two equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent SBa2Th3 trigonal bipyramids, and an edgeedge with one STh4 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 square pyramids that share corners with four equivalent SBa2Th3 trigonal bipyramids, corners with four equivalent STh4 trigonal pyramids, edges with two equivalent SBa2Th3 square pyramids, an edgeedge with one SBa2Th3 trigonal bipyramid, an edgeedge with one STh4 trigonal pyramid, and a faceface with one SBa2Th3 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Th4+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Th4+ atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with four equivalent SBa2Th3 square pyramids, corners with four equivalent SBa2Th3 trigonal bipyramids, corners with two equivalent STh4 trigonal pyramids, an edgeedge with one SBa2Th3 square pyramid, edges with two equivalent STh4 trigonal pyramids, and a faceface with one SBa2Th3 square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Th4+ atoms.
DOI: 10.17188/1720032
title: Materials Data on MgNiWS4 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: 10.17188/1720033
title: Materials Data on ZnBr2 by Materials Project

description: ZnBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnBr2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent Br1- atoms to form edge-sharing ZnBr6 octahedra. There are two shorter (2.42 Å) and four longer (2.86 Å) Zn–Br bond lengths. Br1- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1720034
title: Materials Data on BaCo2(PO4)2 by Materials Project

description: BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent CoO4 tetrahedra and corners with six equivalent PO4 tetrahedra. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is one shorter (1.91 Å) and three longer (1.99 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with four equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1720035
title: Materials Data on Bi2Se by Materials Project

description: Bi2Se is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi3Se2 sheets oriented in the (0, 0, 1) direction. In each Bi3Se2 sheet, there are three inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.39 Å. In the second Bi1+ site, Bi1+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Bi–Se bond lengths. In the third Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to six Bi1+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1720036
title: Materials Data on Na2EuGeSe4 by Materials Project

description: Na2EuGeSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.03 Å) and four longer (3.58 Å) Na–Se bond lengths. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.07 Å) and four longer (3.54 Å) Eu–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Na1+, two equivalent Eu2+, and one Ge4+ atom.
DOI: 10.17188/1720037
title: Materials Data on Tm3Mg by Materials Project

description: MgTm3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Tm atoms. All Mg–Tm bond lengths are 3.33 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form a mixture of distorted face, edge, and corner-sharing TmTm8Mg4 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.53 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with four equivalent TmTm12 cuboctahedra, edges with sixteen equivalent TmTm8Mg4 cuboctahedra, and faces with sixteen TmTm8Mg4 cuboctahedra. All Tm–Tm bond lengths are 3.53 Å.
DOI: 10.17188/1720038
title: Materials Data on Li2VF4 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: 10.17188/1720039
title: Materials Data on NaCaSb2O7 by Materials Project

description: NaCaSb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are two shorter (2.23 Å) and six longer (2.58 Å) Ca–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. All Sb–O bond lengths are 2.01 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na and two equivalent Ca atoms to form ONa2Ca2 tetrahedra that share corners with sixteen ONa2Ca2 tetrahedra and edges with six ONaCaSb2 tetrahedra. In the second O site, O is bonded to one Na, one Ca, and two Sb atoms to form a mixture of distorted edge and corner-sharing ONaCaSb2 tetrahedra. In the third O site, O is bonded to two equivalent Na and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fourth O site, O is bonded to two equivalent Ca and two equivalent Sb atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra.
DOI: 10.17188/1720040
title: Materials Data on Sc2TlHg by Materials Project

description: Sc2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2HgTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Hg and one Tl atom. The Sc–Hg bond length is 2.93 Å. The Sc–Tl bond length is 2.92 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.