cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350129
title: Materials Data on Ti2AlNi by Materials Project

description: Ti2NiAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, six equivalent Ni, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.68 Å. All Ti–Ni bond lengths are 3.09 Å. All Ti–Al bond lengths are 2.68 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti and four equivalent Ni atoms. All Ti–Ni bond lengths are 2.68 Å. Ni is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All Ni–Al bond lengths are 2.68 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ni atoms.
DOI: 10.17188/1350130
title: Materials Data on ErFeC2 by Materials Project

description: ErFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.58 Å) and four longer (2.67 Å) Er–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Er3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.40 Å.
DOI: 10.17188/1350131
title: Materials Data on Ti2MnIn by Materials Project

description: Ti2MnIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent In atoms. All Ti–Ti bond lengths are 2.75 Å. All Ti–In bond lengths are 2.75 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent In atoms. All Ti–Mn bond lengths are 2.75 Å. All Ti–In bond lengths are 3.17 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Mn–In bond lengths are 2.75 Å. In is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.
DOI: 10.17188/1350132
title: Materials Data on KTiS2 by Materials Project

description: KTiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. Ti3+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. S2- is bonded to three equivalent K1+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SK3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1350133
title: Materials Data on PbS by Materials Project

description: PbS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Pb–S bond lengths are 3.03 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SPb6 pentagonal pyramids.
DOI: 10.17188/1350134
title: Materials Data on ErH3 by Materials Project

description: ErH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.21 Å) and six longer (2.55 Å) Er–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with twelve equivalent HEr6 octahedra, corners with sixteen equivalent HEr4 tetrahedra, edges with six equivalent HEr4 tetrahedra, and faces with four equivalent HEr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with six equivalent HEr6 octahedra, corners with twenty-four equivalent HEr4 tetrahedra, edges with twelve equivalent HEr6 octahedra, and faces with eight equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1350135
title: Materials Data on DyFeC2 by Materials Project

description: DyFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.61 Å) and four longer (2.69 Å) Dy–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.41 Å.
DOI: 10.17188/1350136
title: Materials Data on MnGaFe2 by Materials Project

description: Fe2MnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ga atoms. All Mn–Fe bond lengths are 2.47 Å. All Mn–Ga bond lengths are 2.85 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.47 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Mn and eight equivalent Fe atoms.
DOI: 10.17188/1350137
title: Materials Data on Ti2MnGe by Materials Project

description: Ti2MnGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Ge atoms to form distorted edge-sharing TiTi4Ge4 tetrahedra. All Ti–Ti bond lengths are 2.63 Å. All Ti–Ge bond lengths are 2.63 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent Ge atoms. All Ti–Mn bond lengths are 2.63 Å. All Ti–Ge bond lengths are 3.04 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.63 Å. Ge is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.
DOI: 10.17188/1350139
title: Materials Data on NiAgSe2 by Materials Project

description: NiAgSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ni3+ is bonded to six Se2- atoms to form edge-sharing NiSe6 octahedra. There are three shorter (2.42 Å) and three longer (2.46 Å) Ni–Se bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are one shorter (2.56 Å) and three longer (2.81 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form distorted corner-sharing SeNi3Ag tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ni3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1350140
title: Materials Data on MgSe by Materials Project

description: MgSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.60 Å. Se2- is bonded to four equivalent Mg2+ atoms to form corner-sharing SeMg4 tetrahedra.
DOI: 10.17188/1350141
title: Materials Data on PdN by Materials Project

description: PdN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent N2- atoms to form corner-sharing PdN4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.11 Å) Pd–N bond lengths. N2- is bonded to four equivalent Pd2+ atoms to form corner-sharing NPd4 tetrahedra.
DOI: 10.17188/1350142
title: Materials Data on AgRhO2 by Materials Project

description: AgRhO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.15 Å. O2- is bonded to three equivalent Rh3+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing OAgRh3 tetrahedra.
DOI: 10.17188/1350143
title: Materials Data on FeH3 by Materials Project

description: FeH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe3+ is bonded to twelve equivalent H1- atoms to form a mixture of face and corner-sharing FeH12 cuboctahedra. All Fe–H bond lengths are 1.85 Å. H1- is bonded in a square co-planar geometry to four equivalent Fe3+ atoms.
DOI: 10.17188/1350144
title: Materials Data on CrC by Materials Project

description: CrC is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent C3- atoms to form a mixture of distorted edge, face, and corner-sharing CrC6 pentagonal pyramids. All Cr–C bond lengths are 2.04 Å. C3- is bonded to six equivalent Cr3+ atoms to form a mixture of distorted edge, face, and corner-sharing CCr6 pentagonal pyramids.
DOI: 10.17188/1350145
title: Materials Data on CrFe2Si by Materials Project

description: Fe2CrSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All Cr–Fe bond lengths are 2.42 Å. All Cr–Si bond lengths are 2.80 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Si atoms. All Fe–Si bond lengths are 2.42 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Cr and eight equivalent Fe atoms.
DOI: 10.17188/1350146
title: Materials Data on HfBe by Materials Project

description: BeHf is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to two equivalent Be and seven equivalent Hf atoms. Both Be–Be bond lengths are 2.24 Å. There are a spread of Be–Hf bond distances ranging from 2.66–2.89 Å. Hf is bonded in a 7-coordinate geometry to seven equivalent Be atoms.
DOI: 10.17188/1350163
title: Materials Data on Ti2Rh by Materials Project

description: Ti2Rh crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ti2Rh sheets oriented in the (0, 0, 1) direction. Ti is bonded in a 8-coordinate geometry to four equivalent Rh atoms. All Ti–Rh bond lengths are 2.70 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1350164
title: Materials Data on TmSb2 by Materials Project

description: TmSb2 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of one TmSb2 sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 4-coordinate geometry to four equivalent Sb+1.50- atoms. All Tm–Sb bond lengths are 3.04 Å. Sb+1.50- is bonded in a 2-coordinate geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1350165
title: Materials Data on AlCo3 by Materials Project

description: Co3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent Al atoms to form CoAl4Co8 cuboctahedra that share corners with twelve equivalent CoAl4Co8 cuboctahedra, edges with eight equivalent AlCo12 cuboctahedra, edges with sixteen equivalent CoAl4Co8 cuboctahedra, faces with four equivalent AlCo12 cuboctahedra, and faces with fourteen equivalent CoAl4Co8 cuboctahedra. All Co–Co bond lengths are 2.53 Å. All Co–Al bond lengths are 2.53 Å. Al is bonded to twelve equivalent Co atoms to form AlCo12 cuboctahedra that share corners with twelve equivalent AlCo12 cuboctahedra, edges with twenty-four equivalent CoAl4Co8 cuboctahedra, faces with six equivalent AlCo12 cuboctahedra, and faces with twelve equivalent CoAl4Co8 cuboctahedra.
DOI: 10.17188/1350166
title: Materials Data on CrFe3 by Materials Project

description: CrFe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Fe atoms to form CrFe12 cuboctahedra that share corners with twelve equivalent CrFe12 cuboctahedra, edges with twenty-four equivalent FeCr4Fe8 cuboctahedra, faces with six equivalent CrFe12 cuboctahedra, and faces with twelve equivalent FeCr4Fe8 cuboctahedra. All Cr–Fe bond lengths are 2.52 Å. Fe is bonded to four equivalent Cr and eight equivalent Fe atoms to form FeCr4Fe8 cuboctahedra that share corners with twelve equivalent FeCr4Fe8 cuboctahedra, edges with eight equivalent CrFe12 cuboctahedra, edges with sixteen equivalent FeCr4Fe8 cuboctahedra, faces with four equivalent CrFe12 cuboctahedra, and faces with fourteen equivalent FeCr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å.
DOI: 10.17188/1350167
title: Materials Data on GaBi by Materials Project

description: GaBi is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ga is bonded to four equivalent Bi atoms to form corner-sharing GaBi4 tetrahedra. All Ga–Bi bond lengths are 2.80 Å. Bi is bonded to four equivalent Ga atoms to form corner-sharing BiGa4 tetrahedra.
DOI: 10.17188/1350168
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.46 Å.
DOI: 10.17188/1350169
title: Materials Data on TmSbPd by Materials Project

description: TmPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Sb atoms. All Tm–Pd bond lengths are 3.35 Å. All Tm–Sb bond lengths are 2.90 Å. Pd is bonded in a distorted q6 geometry to six equivalent Tm and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.90 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pd atoms.
DOI: 10.17188/1350170
title: Materials Data on AlSb by Materials Project

description: AlSb is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Al3+ is bonded to four equivalent Sb3- atoms to form corner-sharing AlSb4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Al–Sb bond lengths. Sb3- is bonded to four equivalent Al3+ atoms to form corner-sharing SbAl4 tetrahedra.
DOI: 10.17188/1350171
title: Materials Data on YbBiPt by Materials Project

description: YbBiPt is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing YbBi6Pt4 tetrahedra. All Yb–Pt bond lengths are 2.93 Å. All Yb–Bi bond lengths are 3.39 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.93 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Pt atoms.
DOI: 10.17188/1350172
title: Materials Data on PtC by Materials Project

description: PtC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pt2- is bonded to four equivalent C2+ atoms to form corner-sharing PtC4 tetrahedra. All Pt–C bond lengths are 2.05 Å. C2+ is bonded to four equivalent Pt2- atoms to form corner-sharing CPt4 tetrahedra.
DOI: 10.17188/1350173
title: Materials Data on EuC2 by Materials Project

description: EuC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (2.63 Å) and eight longer (2.84 Å) Eu–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Eu2+ and one C1- atom. The C–C bond length is 1.28 Å.
DOI: 10.17188/1350174
title: Materials Data on AlTc2 by Materials Project

description: Tc2Al crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc is bonded in a 8-coordinate geometry to four equivalent Tc and four equivalent Al atoms. All Tc–Tc bond lengths are 2.62 Å. All Tc–Al bond lengths are 2.66 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Tc atoms.
DOI: 10.17188/1350175
title: Materials Data on ThAu by Materials Project

description: ThAu crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Th–Au bond distances ranging from 3.12–3.32 Å. Au is bonded in a 9-coordinate geometry to seven equivalent Th and two equivalent Au atoms. Both Au–Au bond lengths are 2.93 Å.
DOI: 10.17188/1350176
title: Materials Data on KEuS2 by Materials Project

description: KEuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.27 Å. Eu3+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Eu–S bond lengths are 2.84 Å. S2- is bonded to three equivalent K1+ and three equivalent Eu3+ atoms to form a mixture of edge and corner-sharing SK3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1350177
title: Materials Data on ZrPd2 by Materials Project

description: ZrPd2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted q6 geometry to ten equivalent Pd atoms. There are eight shorter (2.84 Å) and two longer (2.95 Å) Zr–Pd bond lengths. Pd is bonded in a 10-coordinate geometry to five equivalent Zr atoms.
DOI: 10.17188/1350178
title: Materials Data on Hf2Hg by Materials Project

description: Hf2Hg crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hf2Hg sheets oriented in the (0, 0, 1) direction. Hf is bonded in a 8-coordinate geometry to four equivalent Hg atoms. All Hf–Hg bond lengths are 3.06 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1350179
title: Materials Data on Ti2Re by Materials Project

description: Ti2Re crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2Re sheet oriented in the (0, 0, 1) direction. Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Re atoms. All Ti–Re bond lengths are 2.67 Å. Re is bonded in a 6-coordinate geometry to six equivalent Ti atoms.
DOI: 10.17188/1350180
title: Materials Data on CrNiSb by Materials Project

description: NiCrSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Sb3- atoms to form distorted CrSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent CrSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–Sb bond lengths are 2.95 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent CrSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent CrSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Cr2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1350181
title: Materials Data on ZrTe2 by Materials Project

description: ZrTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one ZrTe2 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six equivalent Te2- atoms to form edge-sharing ZrTe6 octahedra. All Zr–Te bond lengths are 2.92 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1350182
title: Materials Data on LuAu2 by Materials Project

description: Au2Lu crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted q6 geometry to ten equivalent Au atoms. There are eight shorter (2.99 Å) and two longer (3.04 Å) Lu–Au bond lengths. Au is bonded in a 10-coordinate geometry to five equivalent Lu atoms.
DOI: 10.17188/1350183
title: Materials Data on LaH3 by Materials Project

description: LaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.41 Å) and six longer (2.79 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent La3+ atoms to form HLa6 octahedra that share corners with six equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with twelve equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent La3+ atoms to form HLa4 tetrahedra that share corners with twelve equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with four equivalent HLa6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1350184
title: Materials Data on NbPd2 by Materials Project

description: NbPd2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb is bonded to ten equivalent Pd atoms to form distorted NbPd10 cuboctahedra that share corners with eighteen equivalent PdNb5Pd7 cuboctahedra, edges with four equivalent PdNb5Pd7 cuboctahedra, edges with twelve equivalent NbPd10 cuboctahedra, faces with four equivalent NbPd10 cuboctahedra, and faces with fourteen equivalent PdNb5Pd7 cuboctahedra. There are eight shorter (2.81 Å) and two longer (2.85 Å) Nb–Pd bond lengths. Pd is bonded to five equivalent Nb and seven equivalent Pd atoms to form distorted PdNb5Pd7 cuboctahedra that share corners with seven equivalent PdNb5Pd7 cuboctahedra, corners with nine equivalent NbPd10 cuboctahedra, edges with two equivalent NbPd10 cuboctahedra, edges with eighteen equivalent PdNb5Pd7 cuboctahedra, faces with seven equivalent NbPd10 cuboctahedra, and faces with eleven equivalent PdNb5Pd7 cuboctahedra. There are five shorter (2.82 Å) and two longer (2.88 Å) Pd–Pd bond lengths.