cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187601
title: Materials Data on Sr2Mg17 by Materials Project

description: Mg17Sr2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to twenty Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.63–3.98 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.68 Å) and six longer (3.82 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.31 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to one Sr and thirteen Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.47 Å. In the third Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner and face-sharing MgSr2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two Sr and ten Mg atoms. There are one shorter (3.05 Å) and one longer (3.19 Å) Mg–Mg bond lengths.
DOI: 10.17188/1187602
title: Materials Data on SmSbIr by Materials Project

description: SmIrSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six equivalent Ir and six equivalent Sb atoms. There are a spread of Sm–Ir bond distances ranging from 3.06–3.55 Å. There are a spread of Sm–Sb bond distances ranging from 3.20–3.38 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.69–2.80 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ir atoms.
DOI: 10.17188/1187603
title: Materials Data on Na2MgPO4F by Materials Project

description: Na2Mg(PO4)F crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.98 Å. There are one shorter (2.39 Å) and one longer (2.70 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. There are one shorter (2.38 Å) and one longer (2.46 Å) Na–F bond lengths. Mg2+ is bonded to four O2- and two F1- atoms to form distorted MgO4F2 octahedra that share a cornercorner with one MgO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. There are one shorter (2.00 Å) and one longer (2.11 Å) Mg–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Na1+, one Mg2+, and one P5+ atom to form distorted ONa2MgP tetrahedra that share corners with three equivalent FNa4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Na1+ and two equivalent Mg2+ atoms to form FNa4Mg2 octahedra that share corners with six equivalent ONa2MgP tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1187604
title: Materials Data on BaZnCO3F2 by Materials Project

description: BaZn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent ZnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.04 Å. All Ba–F bond lengths are 2.88 Å. Zn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form ZnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Zn–O bond lengths are 2.04 Å. Both Zn–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Zn2+ atom.
DOI: 10.17188/1187605
title: Materials Data on Ca(PIr)2 by Materials Project

description: Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.
DOI: 10.17188/1187606
title: Materials Data on Ba(PIr)2 by Materials Project

description: BaIr2P2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Ba–P bond lengths are 3.40 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.38 Å. P is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ir atoms.
DOI: 10.17188/1187607
title: Materials Data on KCeSiS4 by Materials Project

description: KCeSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.49 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.47 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Ce3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3CeSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, three equivalent Ce3+, and one Si4+ atom.
DOI: 10.17188/1187608
title: Materials Data on LiRhF6 by Materials Project

description: LiRhF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li is bonded to six equivalent F atoms to form LiF6 octahedra that share corners with six equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Li–F bond lengths are 2.06 Å. Rh is bonded to six equivalent F atoms to form RhF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Rh–F bond lengths are 1.91 Å. F is bonded in a bent 150 degrees geometry to one Li and one Rh atom.
DOI: 10.17188/1187609
title: Materials Data on LiIrF6 by Materials Project

description: LiIrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Li–F bond lengths are 2.06 Å. Ir5+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ir–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ir5+ atom.
DOI: 10.17188/1187610
title: Materials Data on K2IrF6 by Materials Project

description: K2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of K–F bond distances ranging from 2.88–3.01 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Ir–F bond lengths are 1.97 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ir4+ atom.
DOI: 10.17188/1187611
title: Materials Data on LiZnPS4 by Materials Project

description: LiZnPS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Li–S bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with four equivalent ZnS4 tetrahedra. All P–S bond lengths are 2.06 Å. S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1187612
title: Materials Data on Ca3(SiIr)4 by Materials Project

description: Ca3(IrSi)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. All Ca–Ir bond lengths are 3.07 Å. All Ca–Si bond lengths are 3.06 Å. Ir is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Si atoms. There are one shorter (2.30 Å) and three longer (2.45 Å) Ir–Si bond lengths. Si is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Ir atoms.
DOI: 10.17188/1187613
title: Materials Data on SrCeN2 by Materials Project

description: SrCeN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Sr–N bond lengths are 2.75 Å. Ce4+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ce–N bond lengths are 2.45 Å. N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187614
title: Materials Data on SiNi2 by Materials Project

description: Ni2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.72 Å. In the second Ni2+ site, Ni2+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.34–2.58 Å. Si4- is bonded in a 10-coordinate geometry to ten Ni2+ atoms.
DOI: 10.17188/1187615
title: Materials Data on NaC by Materials Project

description: NaC crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to six equivalent C atoms. There are two shorter (2.61 Å) and four longer (2.72 Å) Na–C bond lengths. C is bonded in a 7-coordinate geometry to six equivalent Na and one C atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1187616
title: Materials Data on Cs(MnP)2 by Materials Project

description: Cs(MnP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent P+2.50- atoms. All Cs–P bond lengths are 3.66 Å. Mn2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. All Mn–P bond lengths are 2.28 Å. P+2.50- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1187617
title: Materials Data on Pr(BO2)3 by Materials Project

description: Pr(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two B3+ atoms.
DOI: 10.17188/1187618
title: Materials Data on Nd3Sb4Pt7 by Materials Project

description: Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.
DOI: 10.17188/1187619
title: Materials Data on Sm3Sb4Pt7 by Materials Project

description: Sm3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded to six Pt2- atoms to form SmPt6 octahedra that share corners with two equivalent PtSm4Sb2Pt6 cuboctahedra and edges with two equivalent SmPt6 octahedra. There are four shorter (3.25 Å) and two longer (3.34 Å) Sm–Pt bond lengths. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.94–3.21 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four Sm+2.67+, one Pt2-, and four Sb+1.50+ atoms. The Pt–Pt bond length is 2.97 Å. There are a spread of Pt–Sb bond distances ranging from 2.60–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Sm+2.67+, three Pt2-, and three equivalent Sb+1.50+ atoms. All Pt–Pt bond lengths are 2.83 Å. There are two shorter (2.64 Å) and one longer (2.78 Å) Pt–Sb bond lengths. In the third Pt2- site, Pt2- is bonded to four equivalent Sm+2.67+, six Pt2-, and two equivalent Sb+1.50+ atoms to form distorted PtSm4Sb2Pt6 cuboctahedra that share corners with two equivalent SmPt6 octahedra and faces with two equivalent PtSm4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.95 Å. Both Pt–Sb bond lengths are 3.04 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to two equivalent Sm+2.67+, five Pt2-, and three Sb+1.50+ atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Pt–Sb bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1187620
title: Materials Data on Li2MgSiO4 by Materials Project

description: Li2MgSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mg2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2MgSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mg2+, and one Si4+ atom to form corner-sharing OLi2MgSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2MgSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mg2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MgSi trigonal pyramids.
DOI: 10.17188/1187621
title: Materials Data on Nd2Te5 by Materials Project

description: Nd2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Nd2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are five shorter (3.26 Å) and four longer (3.39 Å) Nd–Te bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of Nd–Te bond distances ranging from 3.29–3.37 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Nd2+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to five Nd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two equivalent Nd2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.14 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to four equivalent Nd2+ and four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.14 Å.
DOI: 10.17188/1187622
title: Materials Data on VSi2 by Materials Project

description: VSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. V is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of V–Si bond distances ranging from 2.51–2.67 Å. Si is bonded in a 10-coordinate geometry to five equivalent V and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.67 Å.
DOI: 10.17188/1187623
title: Materials Data on CrSi2 by Materials Project

description: CrSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Cr is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.55 Å. Si is bonded in a 10-coordinate geometry to five equivalent Cr and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.55 Å.
DOI: 10.17188/1187624
title: Materials Data on TaSi2 by Materials Project

description: TaSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Ta is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.84 Å. Si is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.84 Å.