cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714637
title: Materials Data on Li3Co3NiO8 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: 10.17188/1714638
title: Materials Data on TaSiRu by Materials Project

description: TaRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.67–2.85 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.59–2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.84 Å) and two longer (2.88 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Ta, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Ta, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Ru atoms.
DOI: 10.17188/1714639
title: Materials Data on SmNi3 by Materials Project

description: SmNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–3.14 Å. In the second Sm site, Sm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.89 Å) and twelve longer (3.21 Å) Sm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Sm and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiSm5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.55 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form NiSm6Ni6 cuboctahedra that share corners with twelve equivalent NiSm5Ni7 cuboctahedra, edges with six equivalent NiSm6Ni6 cuboctahedra, and faces with eighteen equivalent NiSm5Ni7 cuboctahedra.
DOI: 10.17188/1714641
title: Materials Data on TiC3 by Materials Project

description: C3Ti1 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six C+1.33- atoms to form corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.38 Å) Ti–C bond lengths. There are two inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second C+1.33- site, C+1.33- is bonded in a distorted square co-planar geometry to two equivalent Ti4+ and two equivalent C+1.33- atoms. Both C–C bond lengths are 1.30 Å.
DOI: 10.17188/1714642
title: Materials Data on Ba2TlCu3O7 by Materials Project

description: Ba2Cu3TlO7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.46 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu+2.33+, and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Cu+2.33+, and two equivalent Tl3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1714643
title: Materials Data on K2LiScF6 by Materials Project

description: K2LiScF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent ScF6 octahedra. All K–F bond lengths are 2.93 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.11 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Sc3+ atom.
DOI: 10.17188/1714644
title: Materials Data on Y2Ga2Co15 by Materials Project

description: Y2Co15Ga2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.25 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to eighteen Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.16 Å. Both Y–Ga bond lengths are 2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.55 Å. The Co–Ga bond length is 2.66 Å. In the second Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. The Co–Ga bond length is 2.66 Å. In the third Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form CoY2Ga2Co8 cuboctahedra that share corners with twenty-two CoY3GaCo8 cuboctahedra, edges with ten CoY2Ga2Co8 cuboctahedra, and faces with eighteen CoY3GaCo8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.53 Å. In the fourth Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form a mixture of face, edge, and corner-sharing CoY2Ga2Co8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the sixth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the seventh Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. Both Co–Ga bond lengths are 2.73 Å. Ga is bonded in a 4-coordinate geometry to one Y, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.51 Å.
DOI: 10.17188/1714645
title: Materials Data on Cs2Pu(Cl2O)2 by Materials Project

description: Cs2Pu(OCl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.88 Å. Pu6+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Pu–O bond lengths are 1.78 Å. All Pu–Cl bond lengths are 2.67 Å. O2- is bonded in a single-bond geometry to one Pu6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pu6+ atom.
DOI: 10.17188/1714647
title: Materials Data on La3Sn13Ir4 by Materials Project

description: La3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All La–Ir bond lengths are 3.49 Å. All La–Sn bond lengths are 3.48 Å. Ir is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.37 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1714648
title: Materials Data on Li3Y by Materials Project

description: Li3Y crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Y atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Li–Li bond lengths. There are two shorter (3.25 Å) and two longer (3.29 Å) Li–Y bond lengths. Y is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing YLi12 cuboctahedra.
DOI: 10.17188/1714650
title: Materials Data on FeAgAs(S2N3)2 by Materials Project

description: FeAgAs(N3S2)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Fe3+ is bonded in a 4-coordinate geometry to four equivalent N+0.33- atoms. All Fe–N bond lengths are 1.81 Å. Ag2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.55 Å. As5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All As–S bond lengths are 2.20 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Fe3+, one N+0.33-, and one S2- atom. The N–N bond length is 1.34 Å. The N–S bond length is 2.52 Å. In the second N+0.33- site, N+0.33- is bonded in a water-like geometry to two equivalent N+0.33- atoms. S2- is bonded in a 3-coordinate geometry to one Ag2+, one As5+, and one N+0.33- atom.
DOI: 10.17188/1714651
title: Materials Data on Li4Si3(NiO5)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: 10.17188/1714652
title: Materials Data on Rb3NpH4O7 by Materials Project

description: Rb3NpH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. Both Rb–H bond lengths are 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.07 Å. Np7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.91–2.37 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Np7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Np7+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Np7+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.
DOI: 10.17188/1714653
title: Materials Data on Na3U6VF30 by Materials Project

description: Na3U6VF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.37 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent VF6 octahedra. There are six shorter (2.63 Å) and six longer (2.68 Å) Na–F bond lengths. U+3.67+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.24–2.44 Å. V5+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All V–F bond lengths are 2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U+3.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U+3.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U+3.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U+3.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U+3.67+, and one V5+ atom.
DOI: 10.17188/1714655
title: Materials Data on Na5(ZnSn5)2 by Materials Project

description: Na5(ZnSn5)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to two equivalent Zn and six Sn atoms. There are one shorter (3.19 Å) and one longer (3.39 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.20–3.53 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to one Zn and seven Sn atoms. The Na–Zn bond length is 3.18 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to two equivalent Zn and six Sn atoms. Both Na–Zn bond lengths are 3.28 Å. There are a spread of Na–Sn bond distances ranging from 3.53–3.59 Å. Zn is bonded in a 8-coordinate geometry to four Na and four Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.76–2.95 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–3.06 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Na, one Zn, and three Sn atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Zn, and three Sn atoms. There are one shorter (2.95 Å) and one longer (3.13 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Zn, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Na, one Zn, and three Sn atoms.
DOI: 10.17188/1714656
title: Materials Data on Na8BiO3 by Materials Project

description: Na8BiO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to one Bi and three equivalent O atoms to form a mixture of distorted corner and edge-sharing NaBiO3 tetrahedra. The Na–Bi bond length is 2.91 Å. All Na–O bond lengths are 2.61 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Na atoms. O is bonded in a body-centered cubic geometry to eight equivalent Na atoms.
DOI: 10.17188/1714657
title: Materials Data on Rb5(W4O15)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: 10.17188/1714658
title: Materials Data on Zr2CrCo3 by Materials Project

description: Zr2CrCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Co atoms. There are one shorter (2.94 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.94 Å. There are three shorter (2.81 Å) and six longer (2.92 Å) Zr–Co bond lengths. Cr is bonded to six equivalent Zr and six equivalent Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with six equivalent CrZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Cr2Co4 cuboctahedra. All Cr–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CoZr6Cr2Co4 cuboctahedra, faces with six equivalent CrZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Cr2Co4 cuboctahedra. All Co–Co bond lengths are 2.52 Å.
DOI: 10.17188/1714659
title: Materials Data on Be3Si3(MoO6)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: 10.17188/1714660
title: Materials Data on Ti2O 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: 10.17188/1714662
title: Materials Data on Ti2FeOs by Materials Project

description: Ti2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Fe atoms. All Ti–Os bond lengths are 2.63 Å. All Ti–Fe bond lengths are 2.63 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1714663
title: Materials Data on Sr5FeN4 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: 10.17188/1714664
title: Materials Data on LaMnFeSi2 by Materials Project

description: LaMnFeSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.15 Å. Mn2+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Fe–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, two equivalent Mn2+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.72 Å.
DOI: 10.17188/1714666
title: Materials Data on PrPt by Materials Project

description: PrPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.97–3.15 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Pr atoms.