cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207769
title: Materials Data on KZrTl2OF5 by Materials Project

description: KZrTl2OF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent TlO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The K–O bond length is 2.65 Å. There are four shorter (2.54 Å) and one longer (2.64 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent TlO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Zr–O bond length is 1.91 Å. There are four shorter (2.08 Å) and one longer (2.25 Å) Zr–F bond lengths. Tl1+ is bonded to two equivalent O2- and ten F1- atoms to form TlO2F10 cuboctahedra that share corners with twelve equivalent TlO2F10 cuboctahedra, faces with six equivalent TlO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Tl–O bond lengths are 3.27 Å. There are a spread of Tl–F bond distances ranging from 3.20–3.42 Å. O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Zr4+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1207771
title: Materials Data on Zr2CoSi2 by Materials Project

description: Zr2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six Si4- atoms to form distorted ZrSi6 pentagonal pyramids that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent ZrSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one ZrSi6 pentagonal pyramid. There are a spread of Zr–Si bond distances ranging from 2.74–2.89 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.69–2.85 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent ZrSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent ZrSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.40 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1207772
title: Materials Data on Na4Ga3Si3IO12 by Materials Project

description: Na4Ga3Si3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one I1- atom to form distorted NaIO3 tetrahedra that share corners with three equivalent NaIO3 tetrahedra, corners with three equivalent GaO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.33 Å. The Na–I bond length is 3.08 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaIO3 tetrahedra and corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1207773
title: Materials Data on Dy2Fe14B by Materials Project

description: Dy2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.
DOI: 10.17188/1207774
title: Materials Data on DyAgTe2 by Materials Project

description: DyAgTe2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Te2- atoms to form DyTe6 octahedra that share corners with eight equivalent DyTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with two equivalent DyTe6 octahedra, and edges with four equivalent AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Dy–Te bond distances ranging from 3.04–3.19 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent DyTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, and edges with four equivalent DyTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ag–Te bond lengths are 2.91 Å. Te2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1207775
title: Materials Data on TmNiSb by Materials Project

description: TmNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Tm–Ni bond lengths are 2.72 Å. All Tm–Sb bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.72 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1207776
title: Materials Data on BaLaMgTaO6 by Materials Project

description: BaLaMgTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.87 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.07 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TaO6 octahedra. All La–O bond lengths are 2.87 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Mg2+, two equivalent La3+, and one Ta5+ atom.
DOI: 10.17188/1207777
title: Materials Data on KCrS2 by Materials Project

description: KCrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.13 Å. Cr3+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.46 Å. S2- is bonded to three equivalent K1+ and three equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SK3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207778
title: Materials Data on NaLiLa2Ti4O12 by Materials Project

description: NaLiLa2Ti4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.87 Å) Na–O bond lengths. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1207779
title: Materials Data on Rb2Pt3S4 by Materials Project

description: Rb2Pt3S4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.67–3.78 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.38 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pt2+ atoms.
DOI: 10.17188/1207780
title: Materials Data on LaTe2Se by Materials Project

description: LaSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaSeTe2 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se1- atoms. All La–Te bond lengths are 3.46 Å. There are one shorter (3.06 Å) and four longer (3.14 Å) La–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. Se1- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 square pyramids.
DOI: 10.17188/1207781
title: Materials Data on RbReO4 by Materials Project

description: RbReO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (3.00 Å) and four longer (3.08 Å) Rb–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re7+ atom.
DOI: 10.17188/1207782
title: Materials Data on BaLaMnMoO6 by Materials Project

description: BaLaMnMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 2.91 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent MnO6 octahedra. All La–O bond lengths are 2.91 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.99 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.12 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mo5+, and one Mn2+ atom.
DOI: 10.17188/1207783
title: Materials Data on TmNiC2 by Materials Project

description: TmNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.59 Å) and four longer (2.64 Å) Tm–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Tm3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1207784
title: Materials Data on In14Ga3Pt2O8F15 by Materials Project

description: Pt2In14Ga3O8F15 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt2- is bonded to six In+1.86+ atoms to form PtIn6 octahedra that share corners with three equivalent OIn3Ga tetrahedra. There are three shorter (2.61 Å) and three longer (2.63 Å) Pt–In bond lengths. There are three inequivalent In+1.86+ sites. In the first In+1.86+ site, In+1.86+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All In–F bond lengths are 2.73 Å. In the second In+1.86+ site, In+1.86+ is bonded in a 6-coordinate geometry to one Pt2-, three equivalent O2-, and two F1- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) In–O bond lengths. There are one shorter (2.34 Å) and one longer (2.47 Å) In–F bond lengths. In the third In+1.86+ site, In+1.86+ is bonded in a 5-coordinate geometry to one Pt2-, one O2-, and three F1- atoms. The In–O bond length is 2.30 Å. There are a spread of In–F bond distances ranging from 2.20–2.28 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.88 Å) and one longer (1.90 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ga–F bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent In+1.86+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with three equivalent PtIn6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In+1.86+ and one Ga3+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent In+1.86+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent In+1.86+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three In+1.86+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one In+1.86+ and one Ga3+ atom.
DOI: 10.17188/1207785
title: Materials Data on Na6TiMn(SiO3)6 by Materials Project

description: Na6TiMn(SiO3)6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with six equivalent NaO8 hexagonal bipyramids. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.51 Å) Mn–O bond lengths. 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 NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ti4+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1207786
title: Materials Data on Sm3S3N by Materials Project

description: Sm3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Sm–N bond lengths are 2.35 Å. There are a spread of Sm–S bond distances ranging from 2.85–3.32 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Sm–N bond length is 2.31 Å. There are a spread of Sm–S bond distances ranging from 2.78–3.12 Å. In the third Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing SmS5N octahedra. The Sm–N bond length is 2.24 Å. There are a spread of Sm–S bond distances ranging from 2.81–3.08 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share corners with two equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, and edges with three equivalent SSm5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the third S2- site, S2- is bonded to five Sm3+ atoms to form distorted SSm5 square pyramids that share corners with two equivalent NSm4 tetrahedra, edges with four equivalent SSm5 square pyramids, and edges with three equivalent NSm4 tetrahedra.
DOI: 10.17188/1207787
title: Materials Data on MnTe by Materials Project

description: MnTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing MnTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1207788
title: Materials Data on Yb(AlGe)2 by Materials Project

description: YbAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb is bonded to six equivalent Ge atoms to form YbGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent YbGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Yb–Ge bond lengths are 3.01 Å. Al is bonded to four equivalent Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent YbGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent YbGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are three shorter (2.55 Å) and one longer (2.66 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Yb and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeYb3Al4 pentagonal bipyramids.