cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197614
title: Materials Data on WS2 by Materials Project

description: WS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two WS2 sheets oriented in the (0, 0, 1) direction. W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.
DOI: 10.17188/1197615
title: Materials Data on MnCu2SnSe4 by Materials Project

description: Cu2MnSnSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra.
DOI: 10.17188/1197616
title: Materials Data on Nd2Re3Si5 by Materials Project

description: Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.86 Å.
DOI: 10.17188/1197617
title: Materials Data on Co(C2N3)2 by Materials Project

description: Co(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.05 Å) and two longer (2.21 Å) Co–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Co2+ and one C4+ atom.
DOI: 10.17188/1197618
title: Materials Data on Ni(C2N3)2 by Materials Project

description: Ni(C2N3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.02 Å) and two longer (2.19 Å) Ni–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ni2+ and one C4+ atom.
DOI: 10.17188/1197619
title: Materials Data on BaCu2Si2O7 by Materials Project

description: BaCu2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1197620
title: Materials Data on Hf3B2Ir5 by Materials Project

description: Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.
DOI: 10.17188/1197627
title: Materials Data on Ba(MnGe)2 by Materials Project

description: BaMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Ge atoms. All Ba–Ge bond lengths are 3.53 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.48 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Mn atoms.
DOI: 10.17188/1197628
title: Materials Data on FeCu2(CN)6 by Materials Project

description: Cu2Fe(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four cuprum molecules and one FeCu(CN)6 framework. In the FeCu(CN)6 framework, Fe2+ is bonded in an octahedral geometry to six equivalent C+2.33+ atoms. All Fe–C bond lengths are 1.88 Å. Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.04 Å. C+2.33+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+2.33+ atom.
DOI: 10.17188/1197629
title: Materials Data on CuSeO3 by Materials Project

description: CuSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.79 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.
DOI: 10.17188/1197630
title: Materials Data on SmTiO3 by Materials Project

description: SmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSm2Ti2 trigonal pyramids.
DOI: 10.17188/1197631
title: Materials Data on Sr3(SnIr)4 by Materials Project

description: Sr3(IrSn)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and four equivalent Sn atoms. All Sr–Ir bond lengths are 3.39 Å. All Sr–Sn bond lengths are 3.36 Å. Ir is bonded in a 4-coordinate geometry to three equivalent Sr, three equivalent Ir, and four equivalent Sn atoms. All Ir–Ir bond lengths are 2.88 Å. There are one shorter (2.58 Å) and three longer (2.72 Å) Ir–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.
DOI: 10.17188/1197632
title: Materials Data on NdSnPd by Materials Project

description: NdPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.16 Å) Nd–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.45 Å) Nd–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four Pd atoms.
DOI: 10.17188/1197634
title: Materials Data on CuTeO4 by Materials Project

description: CuTeO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cu–O bond distances ranging from 1.99–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te6+ atoms.
DOI: 10.17188/1197635
title: Materials Data on Ce3Te4 by Materials Project

description: Ce3Te4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded to eight equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing CeTe8 hexagonal bipyramids. There are four shorter (3.23 Å) and four longer (3.37 Å) Ce–Te bond lengths. Te is bonded to six equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing TeCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1197636
title: Materials Data on BaLa2CoS5 by Materials Project

description: BaLa2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.10 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent La3+, and one Co2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 32–64°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form SBa2La4 octahedra that share corners with twenty-two SBa2La4 octahedra and faces with eight equivalent SBa2La3Co octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1197637
title: Materials Data on Na2SO4 by Materials Project

description: Na2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form edge-sharing NaO12 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.90 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.17 Å. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Na1+ and one S6+ atom.
DOI: 10.17188/1197638
title: Materials Data on Sc2FeB2Ir5 by Materials Project

description: Sc2FeIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.80–2.95 Å. There are one shorter (2.64 Å) and two longer (2.87 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.62 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ir–B bond lengths are 2.21 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1197639
title: Materials Data on ScSiNi by Materials Project

description: ScNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Si4- atoms to form distorted ScSi6 octahedra that share corners with twelve equivalent ScSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent ScSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Sc–Si bond distances ranging from 2.79–3.01 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent ScSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent ScSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Ni–Si bond distances ranging from 2.34–2.46 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1197640
title: Materials Data on SrCeO3 by Materials Project

description: SrCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ce–O bond distances ranging from 2.25–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ce4+ atoms to form distorted corner-sharing OSr2Ce2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1197641
title: Materials Data on NbS by Materials Project

description: NbS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.54 Å. S2- is bonded to six equivalent Nb2+ atoms to form a mixture of distorted edge, corner, and face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1197642
title: Materials Data on BAsPbO5 by Materials Project

description: BPbAsO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.97 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom.
DOI: 10.17188/1197643
title: Materials Data on Yb2Ti2O7 by Materials Project

description: Yb2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded to eight O2- atoms to form distorted YbO8 hexagonal bipyramids that share edges with six equivalent YbO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.54 Å) Yb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ti–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Yb3+ atoms to form corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1197644
title: Materials Data on Ti4Cu2O by Materials Project

description: Ti4Cu2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Cu and two equivalent O atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.48 Å. Cu is bonded in a 12-coordinate geometry to nine Ti and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.70 Å. O is bonded to six equivalent Ti atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°.
DOI: 10.17188/1197645
title: Materials Data on Np(SiIr)2 by Materials Project

description: Np(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Np is bonded in a 4-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.29 Å) Np–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Np–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Np and four equivalent Si atoms to form distorted IrNp4Si4 tetrahedra that share corners with twelve equivalent SiNp4Ir4 tetrahedra, edges with two equivalent SiNp4Ir4 tetrahedra, edges with four equivalent IrNp4Si4 tetrahedra, and faces with four equivalent IrNp4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Np and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Np and four equivalent Ir atoms to form distorted SiNp4Ir4 tetrahedra that share corners with twelve equivalent IrNp4Si4 tetrahedra, edges with two equivalent IrNp4Si4 tetrahedra, edges with four equivalent SiNp4Ir4 tetrahedra, and faces with four equivalent SiNp4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Np and five Ir atoms.
DOI: 10.17188/1197646
title: Materials Data on HfFeP by Materials Project

description: HfFeP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent P atoms. There are a spread of Hf–Fe bond distances ranging from 2.78–2.93 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.68 Å. Fe is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent P atoms. There are a spread of Fe–P bond distances ranging from 2.29–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Fe atoms.