cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749764
title: Materials Data on GdAl3Ni2 by Materials Project

description: GdNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Gd–Ni bond lengths are 3.16 Å. There are six shorter (3.19 Å) and six longer (3.33 Å) Gd–Al bond lengths. In the second Gd site, Gd is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Gd–Ni bond lengths are 2.84 Å. Ni is bonded in a 9-coordinate geometry to three Gd and six Al atoms. There are four shorter (2.50 Å) and two longer (2.53 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd and four equivalent Ni atoms.
DOI: 10.17188/1749768
title: Materials Data on Li4Ti3Co2Sn3O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749769
title: Materials Data on P3Pb5O13 by Materials Project

description: Pb5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.97 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.
DOI: 10.17188/1749770
title: Materials Data on LiCoPO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749771
title: Materials Data on HfZrCoSb2Rh by Materials Project

description: HfZrRhCoSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to three equivalent Rh, one Co, and four Sb atoms. All Hf–Rh bond lengths are 2.80 Å. The Hf–Co bond length is 2.79 Å. There are three shorter (2.80 Å) and one longer (2.82 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to one Rh, three equivalent Co, and four Sb atoms. The Zr–Rh bond length is 2.83 Å. All Zr–Co bond lengths are 2.80 Å. There are one shorter (2.80 Å) and three longer (2.81 Å) Zr–Sb bond lengths. Rh is bonded to three equivalent Hf and one Zr atom to form distorted RhHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with six equivalent RhHf3Zr tetrahedra, corners with six equivalent CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with six equivalent RhHf3Zr tetrahedra, corners with six equivalent CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent RhHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, edges with three equivalent RhHf3Zr tetrahedra, and edges with three equivalent CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, edges with three equivalent RhHf3Zr tetrahedra, and edges with three equivalent CoHfZr3 tetrahedra.
DOI: 10.6084/m9.figshare.13661315.v6
title: Acoustic diversity dataset

description: Dataset and code for "<i>A machine learning approach for classifying and quantifying acoustic diversity</i>"<br><b></b>
DOI: 10.17188/1749772
title: Materials Data on La2FeCoO6 by Materials Project

description: La2FeCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Fe3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Co3+ atom.
DOI: 10.17188/1749773
title: Materials Data on MgVNiS4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749774
title: Materials Data on InAgI2 by Materials Project

description: AgInI2 is Heusler-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ag1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ag–I bond lengths are 3.49 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.46 Å) and four longer (3.52 Å) In–I bond lengths. I1- is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent In1+ atoms.
DOI: 10.17188/1749775
title: Materials Data on MgP3NO9 by Materials Project

description: (Mg(PO3)3)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1749776
title: Materials Data on V6SiSn by Materials Project

description: V6SnSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.27 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Sn bond lengths are 2.74 Å. Both V–Si bond lengths are 2.67 Å. Sn is bonded to twelve equivalent V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra and faces with eight equivalent SiV12 cuboctahedra. Si is bonded to twelve equivalent V atoms to form SiV12 cuboctahedra that share edges with six equivalent SiV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra.
DOI: 10.17188/1749777
title: Materials Data on SrCaMn2O6 by Materials Project

description: SrCaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.06 Å. Ca2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1749778
title: Materials Data on BaSr3(CoO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749779
title: Materials Data on Nd(SiPt)2 by Materials Project

description: Nd(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.23 Å) and four longer (3.25 Å) Nd–Si bond lengths. There are two inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. In the second Pt3+ site, Pt3+ is bonded in a 5-coordinate geometry to five Si4- atoms. All Pt–Si bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Pt3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+ and five Pt3+ atoms.
DOI: 10.17188/1749780
title: Materials Data on V2Pb2Se2O11 by Materials Project

description: V2Pb2Se2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.34 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.42 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.64 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.90 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb4+ atom.
DOI: 10.17188/1749781
title: Materials Data on LiNiPO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749782
title: Materials Data on TaAlTc2 by Materials Project

description: TaTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaTc2Al ribbons oriented in the (1, 0, 0) direction. Ta3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ta–Tc bond lengths are 2.24 Å. Tc3- is bonded in a linear geometry to one Ta3+ and one Al3+ atom. The Tc–Al bond length is 2.51 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1749783
title: Materials Data on TaRhO4 by Materials Project

description: TaRhO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.05 Å) and two longer (2.06 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Rh3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1749784
title: Materials Data on Ni3OF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749785
title: Materials Data on CaZn by Materials Project

description: CaZn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded to five equivalent Zn atoms to form a mixture of edge and corner-sharing CaZn5 trigonal bipyramids. There are a spread of Ca–Zn bond distances ranging from 3.00–3.12 Å. Zn is bonded to five equivalent Ca atoms to form a mixture of edge and corner-sharing ZnCa5 trigonal bipyramids.
DOI: 10.17188/1749786
title: Materials Data on Rb2Mo(CO4)2 by Materials Project

description: Rb2Mo(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.50 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one C4+, and one O2- atom. The O–O bond length is 2.98 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two O2- atoms. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Mo6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one C4+ atom.
DOI: 10.17188/1749788
title: Materials Data on MnRe(PbO3)2 by Materials Project

description: Pb2MnReO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is four shorter (1.91 Å) and two longer (1.95 Å) Re–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are two shorter (1.96 Å) and four longer (2.10 Å) Mn–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.59 Å) and two longer (2.74 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.61 Å) and two longer (2.64 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Re6+, one Mn2+, and two Pb2+ atoms.
DOI: 10.17188/1749790
title: Materials Data on Ta(BO)2 by Materials Project

description: Ta(BO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ta(BO)2 clusters. Ta4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. B is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.31 Å. O2- is bonded in a bent 150 degrees geometry to one Ta4+ and one B atom.
DOI: 10.17188/1749791
title: Materials Data on K2H4IO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1749793
title: Materials Data on Tl4GeI6 by Materials Project

description: Tl4GeI6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.15 Å. Ge2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.99 Å) and four longer (3.07 Å) Ge–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Tl1+ and one Ge2+ atom to form distorted corner-sharing ITl4Ge square pyramids. In the second I1- site, I1- is bonded in a 7-coordinate geometry to six equivalent Tl1+ and one Ge2+ atom.
DOI: 10.17188/1749795
title: Materials Data on HPd3 by Materials Project

description: (Pd)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pd framework. In the Pd framework, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.64 Å) and four longer (2.78 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1749796
title: Materials Data on Zr6Te2Pt by Materials Project

description: Zr6PtTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Zr–Pt bond lengths are 2.72 Å. Both Zr–Te bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Pt and four equivalent Te atoms. The Zr–Pt bond length is 3.18 Å. All Zr–Te bond lengths are 3.03 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1749797
title: Materials Data on NO by Materials Project

description: NO is alpha carbon monoxide-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.17 Å. O is bonded in a single-bond geometry to one N atom.