cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197442
title: Materials Data on ZrMnSi by Materials Project

description: ZrMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.82 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with eight equivalent MnSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent MnSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.57 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1197443
title: Materials Data on DyCoSn by Materials Project

description: DyCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Sn atoms. There are one shorter (2.90 Å) and three longer (3.03 Å) Dy–Co bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.11–3.26 Å. Co is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.64 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Co atoms.
DOI: 10.17188/1197444
title: Materials Data on TbInCu4 by Materials Project

description: TbCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Tb–Cu bond lengths are 3.02 Å. All Tb–In bond lengths are 3.15 Å. Cu is bonded to three equivalent Tb, six equivalent Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuTb3In3Cu6 cuboctahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.02 Å. In is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms.
DOI: 10.17188/1197445
title: Materials Data on GaPt2 by Materials Project

description: GaPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.
DOI: 10.17188/1197446
title: Materials Data on BaPbO3 by Materials Project

description: BaPbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Pb–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1197447
title: Materials Data on UTe3 by Materials Project

description: UTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UTe3 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.19–3.26 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five equivalent U6+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and four equivalent Te2- atoms.
DOI: 10.17188/1197448
title: Materials Data on TlInSe2 by Materials Project

description: TlInSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent In3+ atoms.
DOI: 10.17188/1197449
title: Materials Data on Zr4Co4Ge7 by Materials Project

description: Zr4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.
DOI: 10.17188/1197450
title: Materials Data on Eu2C(NO)2 by Materials Project

description: Eu2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Eu–N bond lengths are 2.66 Å. There are three shorter (2.32 Å) and one longer (2.36 Å) Eu–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Eu3+ and one C4+ atom. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of corner and edge-sharing OEu4 tetrahedra.
DOI: 10.17188/1197451
title: Materials Data on Cs2MnSnTe4 by Materials Project

description: Cs2MnSnTe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Te2- atoms to form distorted CsTe8 hexagonal bipyramids that share corners with four equivalent CsTe8 hexagonal bipyramids, corners with two equivalent SnTe4 tetrahedra, corners with four equivalent MnTe4 tetrahedra, edges with six equivalent CsTe8 hexagonal bipyramids, edges with two equivalent MnTe4 tetrahedra, edges with three equivalent SnTe4 tetrahedra, and faces with two equivalent CsTe8 hexagonal bipyramids. There are a spread of Cs–Te bond distances ranging from 4.00–4.17 Å. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with eight equivalent CsTe8 hexagonal bipyramids, edges with four equivalent CsTe8 hexagonal bipyramids, and edges with two equivalent SnTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share corners with four equivalent CsTe8 hexagonal bipyramids, edges with six equivalent CsTe8 hexagonal bipyramids, and edges with two equivalent MnTe4 tetrahedra. All Sn–Te bond lengths are 2.79 Å. Te2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Mn2+, and one Sn4+ atom.
DOI: 10.17188/1197452
title: Materials Data on In3Co by Materials Project

description: CoIn3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Co–In bond distances ranging from 2.62–2.73 Å. There are two inequivalent In sites. In the first In site, In is bonded in a distorted linear geometry to two equivalent Co atoms. In the second In site, In is bonded in a 8-coordinate geometry to three equivalent Co atoms.
DOI: 10.17188/1197453
title: Materials Data on CeMgCu2 by Materials Project

description: MgCeCu2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Mg–Cu bond lengths are 2.76 Å. Ce is bonded in a 8-coordinate geometry to eight equivalent Cu atoms. There are two shorter (2.85 Å) and six longer (2.98 Å) Ce–Cu bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1197454
title: Materials Data on TbSnPt by Materials Project

description: TbPtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. There are a spread of Tb–Pt bond distances ranging from 3.05–3.58 Å. There are a spread of Tb–Sn bond distances ranging from 3.20–3.36 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Tb and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.70–2.87 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1197455
title: Materials Data on GeRh by Materials Project

description: RhGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.49–2.59 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Rh atoms.
DOI: 10.17188/1197456
title: Materials Data on MnAs by Materials Project

description: MnAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–As bond distances ranging from 2.36–2.59 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.
DOI: 10.17188/1197457
title: Materials Data on EuTiO3 by Materials Project

description: EuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Eu–O bond lengths are 2.78 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1197458
title: Materials Data on ErSiRu by Materials Project

description: ErRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Si atoms. There are a spread of Er–Ru bond distances ranging from 2.93–2.95 Å. There are a spread of Er–Si bond distances ranging from 2.98–3.02 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to five equivalent Er and four equivalent Ru atoms.
DOI: 10.17188/1197459
title: Materials Data on Eu(BO2)3 by Materials Project

description: Eu(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.89 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 (1.49 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 1.34–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Eu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and two B3+ atoms.
DOI: 10.17188/1197460
title: Materials Data on CeSbRh by Materials Project

description: CeRhSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to six equivalent Rh and six equivalent Sb atoms. There are a spread of Ce–Rh bond distances ranging from 2.94–3.40 Å. There are a spread of Ce–Sb bond distances ranging from 3.21–3.33 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.69–2.93 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Rh atoms.
DOI: 10.17188/1197461
title: Materials Data on Be2Fe by Materials Project

description: FeBe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe6Fe6 cuboctahedra. All Be–Be bond lengths are 2.10 Å. All Be–Fe bond lengths are 2.46 Å. In the second Be site, Be is bonded to six Be and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing BeBe6Fe6 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.14 Å) Be–Be bond lengths. There are two shorter (2.43 Å) and four longer (2.45 Å) Be–Fe bond lengths. Fe is bonded in a 12-coordinate geometry to twelve Be and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.56 Å.
DOI: 10.17188/1197462
title: Materials Data on Mg2SiB2Ir5 by Materials Project

description: Mg2Ir5B2Si crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ir bond distances ranging from 2.75–2.95 Å. There are one shorter (2.65 Å) and two longer (2.87 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ir bond distances ranging from 2.75–2.95 Å. There are one shorter (2.65 Å) and two longer (2.87 Å) Mg–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.19 Å. Both Ir–Si bond lengths are 2.54 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ir bond lengths. Si is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1197463
title: Materials Data on TbGaPt by Materials Project

description: TbPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Tb–Pt bond distances ranging from 2.91–3.12 Å. There are a spread of Tb–Ga bond distances ranging from 3.10–3.25 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.74 Å) Pt–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1197464
title: Materials Data on Zn(InS2)2 by Materials Project

description: ZnIn2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.32 Å) and one longer (2.67 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.59 Å) and three longer (2.75 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.46 Å) and three longer (2.51 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms.
DOI: 10.17188/1197465
title: Materials Data on RbInTe2 by Materials Project

description: RbInTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight equivalent Te2- atoms. All Rb–Te bond lengths are 3.85 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.87 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent In3+ atoms.
DOI: 10.17188/1197466
title: Materials Data on NdMnSi by Materials Project

description: NdMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 4-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.01 Å) and one longer (3.69 Å) Nd–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1197483
title: Materials Data on Zn2PdO4 by Materials Project

description: PdZn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pd4+ is bonded to four equivalent O2- atoms to form PdO4 tetrahedra that share corners with twelve equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Pd–O bond lengths are 2.02 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PdO4 tetrahedra and edges with six equivalent ZnO6 octahedra. All Zn–O bond lengths are 2.10 Å. O2- is bonded to one Pd4+ and three equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn3Pd trigonal pyramids.
DOI: 10.17188/1197484
title: Materials Data on HfSiMo by Materials Project

description: MoSiHf is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Si atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Hf–Mo bond lengths. There are a spread of Hf–Si bond distances ranging from 2.74–2.91 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of Mo–Si bond distances ranging from 2.52–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.