cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187578
title: Materials Data on CsYCdSe3 by Materials Project

description: CsYCdSe3 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 3.70–3.92 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.93 Å) and two longer (2.98 Å) Y–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.62 Å) and two longer (2.70 Å) Cd–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 Y3+, and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Cd2+ atom.
DOI: 10.17188/1187579
title: Materials Data on CsPrCdSe3 by Materials Project

description: CsPrCdSe3 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 3.73–4.07 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.02 Å) and two longer (3.06 Å) Pr–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent PrSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Pr3+, and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Cd2+ atoms.
DOI: 10.17188/1187580
title: Materials Data on CeCo2 by Materials Project

description: CeCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Ce–Co bond lengths are 2.93 Å. Co is bonded to six equivalent Ce and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoCe6Co6 cuboctahedra. All Co–Co bond lengths are 2.50 Å.
DOI: 10.17188/1187581
title: Materials Data on CsTbCdSe3 by Materials Project

description: CsTbCdSe3 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 3.71–3.93 Å. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent TbSe6 octahedra, edges with two equivalent TbSe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.93 Å) and two longer (2.98 Å) Tb–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent TbSe6 octahedra. There are two shorter (2.62 Å) and two longer (2.71 Å) Cd–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 Tb3+, and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tb3+, and one Cd2+ atom.
DOI: 10.17188/1187582
title: Materials Data on CsDyCdSe3 by Materials Project

description: CsDyCdSe3 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 3.70–3.91 Å. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent DySe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with four equivalent CdSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.92 Å) and two longer (2.97 Å) Dy–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra and edges with four equivalent DySe6 octahedra. There are two shorter (2.62 Å) and two longer (2.70 Å) Cd–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 Dy3+, and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Dy3+, and one Cd2+ atom.
DOI: 10.17188/1187583
title: Materials Data on CsYHgSe3 by Materials Project

description: CsYHgSe3 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 3.71–3.90 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent YSe6 octahedra, edges with two equivalent YSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.93 Å) and two longer (2.97 Å) Y–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent YSe6 octahedra. There are two shorter (2.63 Å) and two longer (2.77 Å) Hg–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 Y3+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Y3+, and one Hg2+ atom.
DOI: 10.17188/1187584
title: Materials Data on CsLaHgSe3 by Materials Project

description: CsLaHgSe3 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 3.72–4.03 Å. La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with two equivalent LaSe6 octahedra, edges with two equivalent LaSe6 octahedra, and edges with four equivalent HgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (3.05 Å) and two longer (3.07 Å) La–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and edges with four equivalent LaSe6 octahedra. There are two shorter (2.64 Å) and two longer (2.81 Å) Hg–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 La3+, and two equivalent Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent La3+, and one Hg2+ atom.
DOI: 10.17188/1187585
title: Materials Data on BW2 by Materials Project

description: W2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. W is bonded in a 4-coordinate geometry to four equivalent B atoms. All W–B bond lengths are 2.40 Å. B is bonded in a 8-coordinate geometry to eight equivalent W atoms.
DOI: 10.17188/1187586
title: Materials Data on K2Hg3(GeS4)2 by Materials Project

description: K2Hg3(GeS4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.32 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.90 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.88 Å) Hg–S bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom.
DOI: 10.17188/1187587
title: Materials Data on KPrTe4 by Materials Project

description: KPrTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All K–Te bond lengths are 3.71 Å. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Pr–Te bond lengths are 3.31 Å. Te+1.25- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr4+, and one Te+1.25- atom. The Te–Te bond length is 2.83 Å.
DOI: 10.17188/1187588
title: Materials Data on VP by Materials Project

description: VP1 is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent P3- atoms to form a mixture of face, edge, and corner-sharing VP6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–P bond lengths are 2.40 Å. P3- is bonded to six equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing PV6 pentagonal pyramids.
DOI: 10.17188/1187589
title: Materials Data on Ho2Sb5 by Materials Project

description: Ho2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.09–3.35 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.12–3.31 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.17–3.31 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to ten Sb+1.20- atoms. There are a spread of Ho–Sb bond distances ranging from 3.18–3.91 Å. There are ten inequivalent Sb+1.20- sites. In the first Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to three Ho3+ and four Sb+1.20- atoms. There are two shorter (3.01 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to five Ho3+ and two equivalent Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.16 Å. In the third Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Ho3+ and three Sb+1.20- atoms. There are one shorter (2.89 Å) and two longer (3.03 Å) Sb–Sb bond lengths. In the fourth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. There are two shorter (2.94 Å) and two longer (3.18 Å) Sb–Sb bond lengths. In the fifth Sb+1.20- site, Sb+1.20- is bonded in a 7-coordinate geometry to one Ho3+ and six Sb+1.20- atoms. There are two shorter (3.38 Å) and one longer (3.39 Å) Sb–Sb bond lengths. In the sixth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. In the seventh Sb+1.20- site, Sb+1.20- is bonded in a 6-coordinate geometry to three Ho3+ and three Sb+1.20- atoms. In the eighth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.00 Å. In the ninth Sb+1.20- site, Sb+1.20- is bonded to six Ho3+ atoms to form distorted face-sharing SbHo6 pentagonal pyramids. In the tenth Sb+1.20- site, Sb+1.20- is bonded in a 8-coordinate geometry to four Ho3+ and four Sb+1.20- atoms. Both Sb–Sb bond lengths are 3.05 Å.
DOI: 10.17188/1187590
title: Materials Data on SrCu9Si4 by Materials Project

description: SrCu9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.39 Å. There are three inequivalent Cu+1.56+ sites. In the first Cu+1.56+ site, Cu+1.56+ is bonded in a 7-coordinate geometry to three Cu+1.56+ and four equivalent Si4- atoms. There are two shorter (2.46 Å) and one longer (2.47 Å) Cu–Cu bond lengths. There are two shorter (2.52 Å) and two longer (2.57 Å) Cu–Si bond lengths. In the second Cu+1.56+ site, Cu+1.56+ is bonded in a 4-coordinate geometry to one Cu+1.56+ and four equivalent Si4- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Si bond distances ranging from 2.41–2.60 Å. In the third Cu+1.56+ site, Cu+1.56+ is bonded in a 12-coordinate geometry to eight Cu+1.56+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.44 Å. Si4- is bonded to two equivalent Sr2+, nine Cu+1.56+, and one Si4- atom to form a mixture of distorted corner and face-sharing SiSr2Cu9Si cuboctahedra. The Si–Si bond length is 2.70 Å.
DOI: 10.17188/1187591
title: Materials Data on BaCu9Si4 by Materials Project

description: BaCu9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ba–Si bond lengths are 3.42 Å. There are three inequivalent Cu+1.56+ sites. In the first Cu+1.56+ site, Cu+1.56+ is bonded in a 7-coordinate geometry to three Cu+1.56+ and four equivalent Si4- atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Cu–Cu bond lengths. There are two shorter (2.54 Å) and two longer (2.58 Å) Cu–Si bond lengths. In the second Cu+1.56+ site, Cu+1.56+ is bonded in a 4-coordinate geometry to one Cu+1.56+ and four equivalent Si4- atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–Si bond distances ranging from 2.46–2.61 Å. In the third Cu+1.56+ site, Cu+1.56+ is bonded in a 12-coordinate geometry to eight Cu+1.56+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.45 Å. Si4- is bonded to two equivalent Ba2+, nine Cu+1.56+, and one Si4- atom to form a mixture of distorted face and corner-sharing SiBa2Cu9Si cuboctahedra. The Si–Si bond length is 2.70 Å.
DOI: 10.17188/1187592
title: Materials Data on SrCu9Ge4 by Materials Project

description: SrCu9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Ge atoms. There are eight shorter (3.43 Å) and eight longer (3.47 Å) Sr–Cu bond lengths. All Sr–Ge bond lengths are 3.42 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.77 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.61 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Sr, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. There are two shorter (2.61 Å) and two longer (2.67 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.56 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Sr, nine Cu, and one Ge atom. The Ge–Ge bond length is 2.91 Å.
DOI: 10.17188/1187593
title: Materials Data on BaCu9Ge4 by Materials Project

description: BaCu9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Ge atoms. There are eight shorter (3.47 Å) and eight longer (3.50 Å) Ba–Cu bond lengths. All Ba–Ge bond lengths are 3.45 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.77 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.62 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ba, six Cu, and four equivalent Ge atoms. There are three shorter (2.53 Å) and one longer (2.77 Å) Cu–Cu bond lengths. There are two shorter (2.63 Å) and two longer (2.67 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a cuboctahedral geometry to eight Cu and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.57 Å. Ge is bonded in a 12-coordinate geometry to two equivalent Ba, nine Cu, and one Ge atom. The Ge–Ge bond length is 2.91 Å.
DOI: 10.17188/1187594
title: Materials Data on Na5CuSO2 by Materials Project

description: Na5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Cu octahedra. O2- is bonded to five Na1+ and one Cu1+ atom to form ONa5Cu octahedra that share corners with six equivalent ONa5Cu octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1187595
title: Materials Data on PtSe2 by Materials Project

description: PtSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtSe2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent Se2- atoms to form edge-sharing PtSe6 octahedra. All Pt–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1187596
title: Materials Data on NaPrTe2 by Materials Project

description: NaPrTe2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te2- atoms to form NaTe6 octahedra that share corners with six equivalent PrTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Na–Te bond lengths are 3.29 Å. Pr3+ is bonded to six equivalent Te2- atoms to form PrTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with six equivalent PrTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pr–Te bond lengths are 3.21 Å. Te2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing TeNa3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187597
title: Materials Data on SiSbPt by Materials Project

description: PtSiSb is Hausmannite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Si4+ and three equivalent Sb2- atoms to form distorted PtSi3Sb3 octahedra that share corners with ten equivalent PtSi3Sb3 octahedra, corners with three equivalent SiSbPt3 tetrahedra, corners with three equivalent SbSiPt3 tetrahedra, and an edgeedge with one PtSi3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Pt–Si bond distances ranging from 2.42–2.45 Å. There are a spread of Pt–Sb bond distances ranging from 2.73–2.75 Å. Si4+ is bonded to three equivalent Pt2- and one Sb2- atom to form distorted SiSbPt3 tetrahedra that share corners with three equivalent PtSi3Sb3 octahedra, corners with four equivalent SiSbPt3 tetrahedra, corners with nine equivalent SbSiPt3 tetrahedra, and an edgeedge with one SiSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–85°. The Si–Sb bond length is 2.63 Å. Sb2- is bonded to three equivalent Pt2- and one Si4+ atom to form SbSiPt3 tetrahedra that share corners with three equivalent PtSi3Sb3 octahedra, corners with six equivalent SbSiPt3 tetrahedra, and corners with nine equivalent SiSbPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°.
DOI: 10.17188/1187598
title: Materials Data on NdMgGa by Materials Project

description: MgNdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Mg–Ga bond lengths. Nd is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.16 Å) and four longer (3.19 Å) Nd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Nd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.
DOI: 10.17188/1187599
title: Materials Data on TmMgGa by Materials Project

description: MgTmGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.82 Å) Mg–Ga bond lengths. Tm is bonded in a 5-coordinate geometry to five Ga atoms. There are four shorter (3.07 Å) and one longer (3.08 Å) Tm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.
DOI: 10.17188/1187600
title: Materials Data on SmMgGa by Materials Project

description: MgSmGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Mg–Ga bond lengths. Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.14 Å) and four longer (3.16 Å) Sm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms.