cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191833
title: Materials Data on TiNiGe by Materials Project

description: TiNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Ti–Ni bond distances ranging from 2.77–3.00 Å. There are a spread of Ti–Ge bond distances ranging from 2.62–2.69 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Ti, two equivalent Ni, and four equivalent Ge atoms. Both Ni–Ni bond lengths are 2.69 Å. There are a spread of Ni–Ge bond distances ranging from 2.37–2.43 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Ni atoms.
DOI: 10.17188/1191834
title: Materials Data on ZnNi2Ge by Materials Project

description: Ni2ZnGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ge atoms. All Ni–Zn bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ge atoms. All Zn–Ge bond lengths are 2.91 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Zn atoms.
DOI: 10.17188/1191835
title: Materials Data on Mn3Sb by Materials Project

description: Mn3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded to eight equivalent Mn and four equivalent Sb atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with twelve equivalent MnMn8Sb4 cuboctahedra, edges with eight equivalent SbMn12 cuboctahedra, edges with sixteen equivalent MnMn8Sb4 cuboctahedra, faces with four equivalent SbMn12 cuboctahedra, and faces with fourteen equivalent MnMn8Sb4 cuboctahedra. All Mn–Mn bond lengths are 2.70 Å. All Mn–Sb bond lengths are 2.70 Å. Sb is bonded to twelve equivalent Mn atoms to form SbMn12 cuboctahedra that share corners with twelve equivalent SbMn12 cuboctahedra, edges with twenty-four equivalent MnMn8Sb4 cuboctahedra, faces with six equivalent SbMn12 cuboctahedra, and faces with twelve equivalent MnMn8Sb4 cuboctahedra.
DOI: 10.17188/1191836
title: Materials Data on CoAsS by Materials Project

description: CoAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with twelve equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, and corners with three equivalent SCo3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Co–As bond lengths are 2.36 Å. All Co–S bond lengths are 2.29 Å. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, and corners with nine equivalent SCo3As tetrahedra. The corner-sharing octahedral tilt angles are 79°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, and corners with nine equivalent AsCo3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1191837
title: Materials Data on SnTe by Materials Project

description: SnTe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent Te2- atoms to form corner-sharing SnTe4 tetrahedra. All Sn–Te bond lengths are 3.13 Å. Te2- is bonded to four equivalent Sn2+ atoms to form corner-sharing TeSn4 tetrahedra.
DOI: 10.17188/1191838
title: Materials Data on SnSb by Materials Project

description: SnSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing SnSb4 tetrahedra. All Sn–Sb bond lengths are 3.00 Å. Sb2- is bonded to four equivalent Sn2+ atoms to form corner-sharing SbSn4 tetrahedra.
DOI: 10.17188/1191839
title: Materials Data on Cu2Se by Materials Project

description: Cu2Se is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Cu1+ atoms.
DOI: 10.17188/1191840
title: Materials Data on Re2P by Materials Project

description: Re2P crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to three equivalent P atoms. There are one shorter (2.39 Å) and two longer (2.57 Å) Re–P bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.75 Å) Re–P bond lengths. P is bonded in a 7-coordinate geometry to seven Re atoms.
DOI: 10.17188/1191841
title: Materials Data on Th2Ge by Materials Project

description: Th2Ge is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Ge atoms. All Th–Ge bond lengths are 3.16 Å. Ge is bonded in a 10-coordinate geometry to eight equivalent Th atoms.
DOI: 10.17188/1191842
title: Materials Data on ThGe2 by Materials Project

description: ThGe2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Th–Ge bond distances ranging from 3.07–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ge atoms.
DOI: 10.17188/1191843
title: Materials Data on ThGe2 by Materials Project

description: ThGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Th–Ge bond distances ranging from 3.07–3.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.90 Å.
DOI: 10.17188/1191844
title: Materials Data on UGe2 by Materials Project

description: UGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of U–Ge bond distances ranging from 2.95–3.19 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å.
DOI: 10.17188/1191845
title: Materials Data on Ho5Ni19P12 by Materials Project

description: Ho5Ni19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with four equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. There are two shorter (2.86 Å) and four longer (2.89 Å) Ho–P bond lengths. In the second Ho3+ site, Ho3+ is bonded to six equivalent P3- atoms to form distorted HoP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, edges with nine NiP4 tetrahedra, and faces with two equivalent HoP6 pentagonal pyramids. All Ho–P bond lengths are 2.84 Å. There are five inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with eight HoP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with two equivalent HoP6 pentagonal pyramids, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four HoP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent HoP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with three HoP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.37 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.24 Å) and four longer (2.62 Å) Ni–P bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.15 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+ and five Ni+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Ni+1.11+ atoms.
DOI: 10.17188/1191846
title: Materials Data on HoSbPt by Materials Project

description: HoPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted face and corner-sharing HoSb6Pt4 tetrahedra. All Ho–Pt bond lengths are 2.86 Å. All Ho–Sb bond lengths are 3.30 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Ho3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.86 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Ho3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1191847
title: Materials Data on Ho(SiPt)2 by Materials Project

description: HoPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.20 Å) and four longer (3.26 Å) Ho–Pt bond lengths. There are four shorter (3.19 Å) and four longer (3.21 Å) Ho–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded to four equivalent Ho and four equivalent Si atoms to form distorted PtHo4Si4 tetrahedra that share corners with twelve equivalent SiHo4Pt4 tetrahedra, edges with two equivalent SiHo4Pt4 tetrahedra, edges with four equivalent PtHo4Si4 tetrahedra, and faces with four equivalent PtHo4Si4 tetrahedra. All Pt–Si bond lengths are 2.48 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho and five Pt atoms. In the second Si site, Si is bonded to four equivalent Ho and four equivalent Pt atoms to form distorted SiHo4Pt4 tetrahedra that share corners with twelve equivalent PtHo4Si4 tetrahedra, edges with two equivalent PtHo4Si4 tetrahedra, edges with four equivalent SiHo4Pt4 tetrahedra, and faces with four equivalent SiHo4Pt4 tetrahedra.
DOI: 10.17188/1191848
title: Materials Data on HoS2 by Materials Project

description: HoS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Ho–S bond lengths are 3.23 Å. S+1.50- is bonded to six equivalent Ho3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SHo6S6 cuboctahedra. All S–S bond lengths are 2.75 Å.
DOI: 10.17188/1191849
title: Materials Data on SrAl2 by Materials Project

description: SrAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Sr–Al bond lengths are 3.44 Å. Al is bonded to six equivalent Sr and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlSr6Al6 cuboctahedra. All Al–Al bond lengths are 2.93 Å.
DOI: 10.17188/1191850
title: Materials Data on Nd2Te3 by Materials Project

description: Nd2Te3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.73 Å. In the second Nd3+ site, Nd3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing NdTe7 pentagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.20–3.29 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Te2- site, Te2- is bonded to five Nd3+ atoms to form distorted edge-sharing TeNd5 square pyramids.
DOI: 10.17188/1191852
title: Materials Data on BN by Materials Project

description: BN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent N3- atoms to form corner-sharing BN4 tetrahedra. All B–N bond lengths are 1.57 Å. N3- is bonded to four equivalent B3+ atoms to form corner-sharing NB4 tetrahedra.
DOI: 10.17188/1191853
title: Materials Data on Ho2C by Materials Project

description: Ho2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ho2C sheets oriented in the (0, 0, 1) direction. Ho is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ho–C bond lengths are 2.46 Å. C is bonded to six equivalent Ho atoms to form edge-sharing CHo6 octahedra.
DOI: 10.17188/1191854
title: Materials Data on Tb4(SiS4)3 by Materials Project

description: Tb4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–3.01 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Tb3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tb3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom.
DOI: 10.17188/1191855
title: Materials Data on SnHgP14 by Materials Project

description: HgSnP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a trigonal pyramidal geometry to four P+0.29- atoms. There are a spread of Hg–P bond distances ranging from 2.59–2.77 Å. Sn2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Sn–P bond distances ranging from 2.69–2.97 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Hg2+, one Sn2+, and two equivalent P+0.29- atoms to form corner-sharing PSnHgP2 tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.25 Å. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to one Hg2+, one Sn2+, and two P+0.29- atoms to form corner-sharing PSnHgP2 tetrahedra. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded to one Hg2+, one Sn2+, and two equivalent P+0.29- atoms to form corner-sharing PSnHgP2 tetrahedra.
DOI: 10.17188/1191856
title: Materials Data on CrSb by Materials Project

description: CrSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Sb3- atoms to form a mixture of face, edge, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Cr3+ atoms.
DOI: 10.17188/1191857
title: Materials Data on LaPdO3 by Materials Project

description: LaPdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Pd4+ is bonded to six O2- atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Pd–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La2+ and two equivalent Pd4+ atoms. In the second O2- site, O2- is bonded to two equivalent La2+ and two equivalent Pd4+ atoms to form distorted corner-sharing OLa2Pd2 trigonal pyramids.
DOI: 10.17188/1191858
title: Materials Data on Ta5N6 by Materials Project

description: Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.
DOI: 10.17188/1191859
title: Materials Data on Zr2CuSb3 by Materials Project

description: Zr2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.11 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.78 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and face-sharing SbZr4Cu4 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Zr4+ atoms.
DOI: 10.17188/1191860
title: Materials Data on Pr(FeP3)4 by Materials Project

description: PrFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent P1- atoms to form PrP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Pr–P bond lengths are 3.01 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) P–P bond lengths.