cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189479
title: Materials Data on Tb(P3Ru)4 by Materials Project

description: TbRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent P1- atoms to form TbP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Tb–P bond lengths are 3.11 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent TbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.36 Å. P1- is bonded in a 5-coordinate geometry to one Tb3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. Both P–P bond lengths are 2.31 Å.
DOI: 10.17188/1189480
title: Materials Data on LaSnPt by Materials Project

description: LaPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.14 Å) and one longer (3.20 Å) La–Pt bond lengths. There are two shorter (3.35 Å) and four longer (3.49 Å) La–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent La and four Pt atoms.
DOI: 10.17188/1189481
title: Materials Data on SnB4O7 by Materials Project

description: B4SnO7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.33–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent B3+ and one Sn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Sn2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Sn2+ atom.
DOI: 10.17188/1189482
title: Materials Data on CeMgZn2 by Materials Project

description: MgZn2Ce is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 3.01 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.01 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1189483
title: Materials Data on CsHoCoSe3 by Materials Project

description: CsHoCoSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.99 Å. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent HoSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with four equivalent CoSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.85 Å) and four longer (2.86 Å) Ho–Se bond lengths. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and edges with four equivalent HoSe6 octahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Co–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Co2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Ho3+, and one Co2+ atom.
DOI: 10.17188/1189484
title: Materials Data on Nb3Sn by Materials Project

description: Nb3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Sn atoms. Both Nb–Nb bond lengths are 2.67 Å. All Nb–Sn bond lengths are 2.98 Å. Sn is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing SnNb12 cuboctahedra.
DOI: 10.17188/1189485
title: Materials Data on Ce2Mo2C3 by Materials Project

description: Ce2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded to five C4- atoms to form CeC5 square pyramids that share corners with two equivalent CeC5 square pyramids, corners with seven equivalent MoC4 tetrahedra, edges with five equivalent CeC5 square pyramids, and edges with three equivalent MoC4 tetrahedra. There are a spread of Ce–C bond distances ranging from 2.47–2.62 Å. Mo3+ is bonded to four C4- atoms to form distorted MoC4 tetrahedra that share corners with seven equivalent CeC5 square pyramids, corners with three equivalent MoC4 tetrahedra, edges with three equivalent CeC5 square pyramids, and edges with two equivalent MoC4 tetrahedra. There are a spread of Mo–C bond distances ranging from 2.05–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ce3+ and two equivalent Mo3+ atoms to form CCe4Mo2 octahedra that share corners with six equivalent CCe3Mo3 octahedra and edges with eight CCe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. In the second C4- site, C4- is bonded to three equivalent Ce3+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CCe3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 15–31°.
DOI: 10.17188/1189486
title: Materials Data on Sm2Mo2C3 by Materials Project

description: Sm2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Sm–C bond distances ranging from 2.54–2.71 Å. Mo3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Sm3+ and two equivalent Mo3+ atoms to form CSm4Mo2 octahedra that share corners with twelve equivalent CSm3Mo3 octahedra, edges with two equivalent CSm4Mo2 octahedra, and faces with two equivalent CSm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. In the second C4- site, C4- is bonded to three equivalent Sm3+ and three equivalent Mo3+ atoms to form CSm3Mo3 octahedra that share corners with six equivalent CSm4Mo2 octahedra, edges with six equivalent CSm3Mo3 octahedra, and a faceface with one CSm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°.
DOI: 10.17188/1189488
title: Materials Data on GdCo4B by Materials Project

description: GdCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Gd–Co bond lengths are 2.90 Å. All Gd–B bond lengths are 2.91 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Gd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Gd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Co atoms.
DOI: 10.17188/1189489
title: Materials Data on NdMg by Materials Project

description: MgNd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. All Mg–Nd bond lengths are 3.36 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1189490
title: Materials Data on CaAg2 by Materials Project

description: Ag2Ca crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.27–3.51 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Ag atoms. There are three shorter (2.78 Å) and one longer (2.93 Å) Ag–Ag bond lengths.
DOI: 10.17188/1189491
title: Materials Data on ErAsPd by Materials Project

description: ErPdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent As atoms. There are a spread of Er–Pd bond distances ranging from 3.05–3.40 Å. There are a spread of Er–As bond distances ranging from 2.89–2.98 Å. Pd is bonded to six equivalent Er, two equivalent Pd, and four equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing PdEr6As4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 3.03 Å. There are a spread of Pd–As bond distances ranging from 2.62–2.81 Å. As is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Pd atoms.
DOI: 10.17188/1189492
title: Materials Data on BaAlGe by Materials Project

description: BaAlGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of edge and face-sharing BaAl6Ge6 cuboctahedra. All Ba–Al bond lengths are 3.63 Å. All Ba–Ge bond lengths are 3.63 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Ge atoms. All Al–Ge bond lengths are 2.53 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.
DOI: 10.17188/1189493
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.37 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.42 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1189494
title: Materials Data on NaSrP by Materials Project

description: NaSrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with six equivalent SrP5 square pyramids, corners with ten equivalent NaP4 tetrahedra, edges with six equivalent SrP5 square pyramids, and edges with two equivalent NaP4 tetrahedra. There are two shorter (2.92 Å) and two longer (2.98 Å) Na–P bond lengths. Sr2+ is bonded to five P3- atoms to form SrP5 square pyramids that share corners with ten equivalent SrP5 square pyramids, corners with six equivalent NaP4 tetrahedra, edges with six equivalent SrP5 square pyramids, and edges with six equivalent NaP4 tetrahedra. There are one shorter (3.19 Å) and four longer (3.23 Å) Sr–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Na1+ and six equivalent Sr2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Na1+ and three equivalent Sr2+ atoms.
DOI: 10.17188/1189495
title: Materials Data on SrLiP by Materials Project

description: LiSrP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.53 Å. Sr2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing SrP6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–P bond lengths are 3.24 Å. P3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Sr2+ atoms.
DOI: 10.17188/1189496
title: Materials Data on BaLiP by Materials Project

description: LiBaP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.62 Å. Ba2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ba–P bond lengths are 3.41 Å. P3- is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and six equivalent Ba2+ atoms.
DOI: 10.17188/1189497
title: Materials Data on SrRh2 by Materials Project

description: SrRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Sr–Rh bond lengths are 3.23 Å. Rh is bonded to six equivalent Sr and six equivalent Rh atoms to form a mixture of corner, edge, and face-sharing RhSr6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.75 Å.
DOI: 10.17188/1189500
title: Materials Data on NaPd3O4 by Materials Project

description: NaPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.49 Å. Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.04 Å. O is bonded to two equivalent Na and three equivalent Pd atoms to form a mixture of edge and corner-sharing ONa2Pd3 trigonal bipyramids.
DOI: 10.17188/1189501
title: Materials Data on CaGe2 by Materials Project

description: CaGe2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.01–3.20 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ca and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Ge atoms.
DOI: 10.17188/1189502
title: Materials Data on BaCuTeF by Materials Project

description: BaCuTeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent F1- atoms. All Ba–Te bond lengths are 3.59 Å. All Ba–F bond lengths are 2.69 Å. Cu1+ is bonded to four equivalent Te2- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.69 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.
DOI: 10.17188/1189503
title: Materials Data on Ba3LiN by Materials Project

description: LiBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted hexagonal planar geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 4.15 Å. Ba is bonded in a distorted L-shaped geometry to two equivalent Li and two equivalent N atoms. Both Ba–N bond lengths are 2.74 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.
DOI: 10.17188/1189504
title: Materials Data on LaTe2 by Materials Project

description: LaTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are five shorter (3.34 Å) and four longer (3.42 Å) La–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.22 Å.
DOI: 10.17188/1189506
title: Materials Data on Sb by Materials Project

description: Sb is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent Sb atoms to form a mixture of edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.10 Å.
DOI: 10.17188/1189507
title: Materials Data on AlN by Materials Project

description: AlN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–N bond lengths are 2.03 Å. N3- is bonded to six equivalent Al3+ atoms to form a mixture of corner and edge-sharing NAl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189508
title: Materials Data on LuSnAu by Materials Project

description: LuAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Lu is bonded in a 3-coordinate geometry to three equivalent Au and six equivalent Sn atoms. All Lu–Au bond lengths are 2.95 Å. There are three shorter (3.18 Å) and three longer (3.36 Å) Lu–Sn bond lengths. Au is bonded in a 10-coordinate geometry to three equivalent Lu and four equivalent Sn atoms. There are three shorter (2.81 Å) and one longer (2.89 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Au atoms.
DOI: 10.17188/1189509
title: Materials Data on ErSnAu by Materials Project

description: ErAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (2.98 Å) and three longer (3.67 Å) Er–Au bond lengths. There are three shorter (3.20 Å) and three longer (3.38 Å) Er–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.93 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Au atoms.
DOI: 10.17188/1189510
title: Materials Data on SmSnAu by Materials Project

description: SmAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing SmSn6Au4 tetrahedra. All Sm–Au bond lengths are 2.96 Å. All Sm–Sn bond lengths are 3.42 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Sn atoms. All Au–Sn bond lengths are 2.96 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Sm and four equivalent Au atoms.
DOI: 10.17188/1189511
title: Materials Data on YbCuGe by Materials Project

description: YbCuGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Cu and six equivalent Ge atoms. All Yb–Cu bond lengths are 2.69 Å. All Yb–Ge bond lengths are 3.11 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.69 Å. Ge is bonded in a distorted q6 geometry to six equivalent Yb and four equivalent Cu atoms.
DOI: 10.17188/1189513
title: Materials Data on YCd2 by Materials Project

description: YCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to twelve equivalent Cd atoms to form a mixture of distorted face and edge-sharing YCd12 cuboctahedra. All Y–Cd bond lengths are 3.36 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Y and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.49 Å) Cd–Cd bond lengths.
DOI: 10.17188/1189514
title: Materials Data on SrAlGe by Materials Project

description: SrAlGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Al and six equivalent Ge atoms to form a mixture of face and edge-sharing SrAl6Ge6 cuboctahedra. All Sr–Al bond lengths are 3.45 Å. All Sr–Ge bond lengths are 3.45 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Al–Ge bond lengths are 2.50 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms.
DOI: 10.17188/1189515
title: Materials Data on ScTlS2 by Materials Project

description: ScTlS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form edge-sharing ScS6 octahedra. All Sc–S bond lengths are 2.61 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.21 Å. S2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner, edge, and face-sharing SSc3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1189516
title: Materials Data on ScTlSe2 by Materials Project

description: ScTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form edge-sharing ScSe6 octahedra. All Sc–Se bond lengths are 2.75 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Tl–Se bond lengths are 3.30 Å. Se2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing SeSc3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.