cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663445
title: Materials Data on PrMnGa by Materials Project

description: PrMnGa crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to four equivalent Mn and six equivalent Ga atoms. All Pr–Mn bond lengths are 3.04 Å. There are four shorter (3.27 Å) and two longer (3.41 Å) Pr–Ga bond lengths. Mn is bonded in a body-centered cubic geometry to four equivalent Pr, two equivalent Mn, and two equivalent Ga atoms. Both Mn–Mn bond lengths are 2.14 Å. Both Mn–Ga bond lengths are 2.61 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Pr, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.73 Å.
DOI: 10.17188/1663446
title: Materials Data on SrNdAl3O7 by Materials Project

description: SrNdAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.96 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.91 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.79 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSrNd2Al tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Al2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Al3+ atoms.
DOI: 10.17188/1663447
title: Materials Data on Li4Cr3Co2Sn3O16 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: 10.17188/1663448
title: Materials Data on Fe10O9F11 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: 10.17188/1663449
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: 10.17188/1663451
title: Materials Data on Zr3Sc4N8 by Materials Project

description: Sc4Zr3N8 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sc4Zr3N8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.04 Å) and three longer (2.55 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with three equivalent ZrN6 octahedra, edges with three equivalent ZrN6 octahedra, and edges with six equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.13 Å) and three longer (2.48 Å) Sc–N bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three equivalent ScN6 octahedra, corners with three equivalent ZrN6 octahedra, edges with three equivalent ScN6 octahedra, and edges with nine ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (2.23 Å) and three longer (2.33 Å) Zr–N bond lengths. In the second Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.33 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Sc3+ atoms. In the second N3- site, N3- is bonded to six Sc3+ atoms to form distorted NSc6 octahedra that share corners with three equivalent NZr3Sc3 octahedra and edges with nine NSc6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third N3- site, N3- is bonded to three equivalent Sc3+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing NZr3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the fourth N3- site, N3- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1663452
title: Materials Data on Na2NiPCO7 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: 10.17188/1663453
title: Materials Data on Ca2Zn3Ga by Materials Project

description: Ca2Zn3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.35 Å. There are one shorter (3.26 Å) and two longer (3.33 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.32 Å. There are two shorter (3.15 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. There are two shorter (2.63 Å) and one longer (2.92 Å) Zn–Zn bond lengths. The Zn–Ga bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two Zn, and two equivalent Ga atoms. The Zn–Zn bond length is 2.69 Å. Both Zn–Ga bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. The Zn–Ga bond length is 2.86 Å. Ga is bonded in a 10-coordinate geometry to six Ca and four Zn atoms.
DOI: 10.17188/1663454
title: Materials Data on LiBC2(O2F)2 by Materials Project

description: LiBC2(O2F)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.27 Å) Li–O bond lengths. Both Li–F bond lengths are 2.11 Å. B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. Both B–O bond lengths are 1.53 Å. Both B–F bond lengths are 1.39 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1663455
title: Materials Data on K3ReN3 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: 10.17188/1663456
title: Materials Data on LaMn2CdO6 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: 10.17188/1663457
title: Materials Data on MnCd3F6 by Materials Project

description: MnCd2F4CdF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one cadmium fluoride molecule and one MnCd2F4 sheet oriented in the (0, 0, 1) direction. In the MnCd2F4 sheet, Mn is bonded in a square co-planar geometry to four F atoms. All Mn–F bond lengths are 2.03 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a linear geometry to two equivalent F atoms. Both Cd–F bond lengths are 2.27 Å. In the second Cd site, Cd is bonded in a linear geometry to two equivalent F atoms. Both Cd–F bond lengths are 2.27 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Mn and one Cd atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Mn and one Cd atom.
DOI: 10.17188/1663458
title: Materials Data on Cu3NiP2O9 by Materials Project

description: NiCu3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.25 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.27 Å. In the second Cu2+ site, 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 1.92–2.11 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.42 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 three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni2+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1663461
title: Materials Data on CdAg2SnSe4 by Materials Project

description: Ag2CdSnSe4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.60–2.73 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.63–2.79 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.62–2.76 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent CdSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.73 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form corner-sharing SeAg2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Ag2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdAg2Sn tetrahedra.
DOI: 10.17188/1663462
title: Materials Data on BeCr3 by Materials Project

description: BeCr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to twelve equivalent Cr atoms to form BeCr12 cuboctahedra that share corners with twelve equivalent BeCr12 cuboctahedra, edges with twenty-four equivalent CrBe4Cr8 cuboctahedra, faces with six equivalent BeCr12 cuboctahedra, and faces with twelve equivalent CrBe4Cr8 cuboctahedra. All Be–Cr bond lengths are 2.48 Å. Cr is bonded to four equivalent Be and eight equivalent Cr atoms to form CrBe4Cr8 cuboctahedra that share corners with twelve equivalent CrBe4Cr8 cuboctahedra, edges with eight equivalent BeCr12 cuboctahedra, edges with sixteen equivalent CrBe4Cr8 cuboctahedra, faces with four equivalent BeCr12 cuboctahedra, and faces with fourteen equivalent CrBe4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.
DOI: 10.17188/1663463
title: Materials Data on TbGd2Ga5O12 by Materials Project

description: TbGd2Ga5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms.
DOI: 10.17188/1663464
title: Materials Data on TiO2 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: 10.17188/1663465
title: Materials Data on Si 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: 10.17188/1663467
title: Materials Data on LiFe2O2F3 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: 10.17188/1663468
title: Materials Data on HgC4N6(ClO2)2 by Materials Project

description: HgC4N6(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgC4N6(O2Cl)2 clusters. Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 3.00 Å. Both Hg–Cl bond lengths are 2.30 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.18 Å. There are three inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. The N–N bond length is 1.38 Å. In the second N+1.33- site, N+1.33- is bonded in a distorted water-like geometry to two N+1.33- atoms. The N–N bond length is 1.34 Å. In the third N+1.33- site, N+1.33- is bonded in a distorted single-bond geometry to one C4+ and one N+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1663469
title: Materials Data on Li(CoO2)2 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: 10.17188/1663471
title: Materials Data on Li2Mn5(FeO6)2 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: 10.17188/1663472
title: Materials Data on Li7Mn2P7O24 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: 10.17188/1663473
title: Materials Data on Ba4Ru3O10 by Materials Project

description: Ba4Ru3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ru–O bond distances ranging from 1.95–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ru4+ atoms.
DOI: 10.17188/1663474
title: Materials Data on YNiP by Materials Project

description: YNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing YNi6P6 cuboctahedra. All Y–Ni bond lengths are 3.01 Å. All Y–P bond lengths are 2.95 Å. In the second Y site, Y is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing YNi6P6 cuboctahedra. All Y–Ni bond lengths are 2.96 Å. All Y–P bond lengths are 3.01 Å. Ni is bonded in a 3-coordinate geometry to six Y and three equivalent P atoms. All Ni–P bond lengths are 2.26 Å. P is bonded in a 3-coordinate geometry to six Y and three equivalent Ni atoms.