cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708799
title: Materials Data on Mn3CoAs3Rh2 by Materials Project

description: Mn3Rh2CoAs3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to four equivalent Rh, two equivalent Co, and five As atoms. All Mn–Rh bond lengths are 2.95 Å. Both Mn–Co bond lengths are 2.76 Å. There are four shorter (2.64 Å) and one longer (2.73 Å) Mn–As bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to four equivalent Rh, two equivalent Co, and five As atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) Mn–Rh bond lengths. Both Mn–Co bond lengths are 2.93 Å. There are a spread of Mn–As bond distances ranging from 2.55–2.74 Å. Rh is bonded in a 12-coordinate geometry to six Mn, one Co, and four As atoms. The Rh–Co bond length is 2.86 Å. There are two shorter (2.44 Å) and two longer (2.52 Å) Rh–As bond lengths. Co is bonded in a 4-coordinate geometry to six Mn, two equivalent Rh, and four As atoms. There are two shorter (2.32 Å) and two longer (2.38 Å) Co–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Mn, two equivalent Rh, and one Co atom. In the second As site, As is bonded in a 9-coordinate geometry to three Mn, four equivalent Rh, and two equivalent Co atoms.
DOI: 10.17188/1708800
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1708802
title: Materials Data on NbReSi by Materials Project

description: NbReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.87 Å) and four longer (2.95 Å) Nb–Re bond lengths. There are four shorter (2.68 Å) and one longer (2.78 Å) Nb–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Nb and four Si atoms. There are two shorter (2.43 Å) and two longer (2.60 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Re atoms.
DOI: 10.17188/1708804
title: Materials Data on LiFeSiO4 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: 10.17188/1708805
title: Materials Data on FeH12C4(S2N5)2 by Materials Project

description: FeC4H12(N5S2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one FeC4H12(N5S2)2 cluster. Fe2+ is bonded in a distorted octahedral geometry to four N+2.20- and two equivalent S2- atoms. There are two shorter (2.06 Å) and two longer (2.24 Å) Fe–N bond lengths. Both Fe–S bond lengths are 2.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.20- and one S2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N+2.20- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted water-like geometry to one Fe2+, one N+2.20-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N+2.20- site, N+2.20- is bonded in a distorted water-like geometry to one N+2.20- and two equivalent H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N+2.20- site, N+2.20- is bonded in a linear geometry to one Fe2+ and one C4+ atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1708806
title: Materials Data on FeSnN 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: 10.17188/1708807
title: Materials Data on Nd3(AgGe)4 by Materials Project

description: Nd3Ag4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.33 Å) Nd–Ag bond lengths. All Nd–Ge bond lengths are 3.21 Å. In the second Nd site, Nd is bonded to eight equivalent Ag and six Ge atoms to form distorted face-sharing NdAg8Ge6 octahedra. All Nd–Ag bond lengths are 3.63 Å. All Nd–Ge bond lengths are 3.21 Å. Ag is bonded in a 12-coordinate geometry to five Nd, one Ag, and four Ge atoms. The Ag–Ag bond length is 2.82 Å. There are a spread of Ag–Ge bond distances ranging from 2.65–2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Nd and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.62 Å.
DOI: 10.17188/1708808
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1708809
title: Materials Data on Er2FeGe4 by Materials Project

description: Er2FeGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.97–3.12 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four equivalent Fe and ten Ge atoms. All Er–Fe bond lengths are 3.26 Å. There are a spread of Er–Ge bond distances ranging from 3.06–3.31 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.29–2.32 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Fe, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Fe, and four equivalent Ge atoms.
DOI: 10.17188/1708810
title: Materials Data on NaV3O6 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: 10.17188/1708811
title: Materials Data on BaCuS2 by Materials Project

description: BaCuS2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.30 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.35 Å. S2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–70°.
DOI: 10.17188/1708812
title: Materials Data on LiFe(SiO3)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: 10.17188/1708813
title: Materials Data on Li4V7(PO4)6 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: 10.5517/ccdc.csd.cc254n66
title: CCDC 2000467: Experimental Crystal Structure Determination

description: Related Article: C.P. Sakthidharan, R. Niewa, D.A. Zherebtsov, F.V. Podgornov, Y.V. Matveychuk, E.V. Bartashevich, S.A. Nayfert, S.A. Adonin, M.V. Gavrilyak, V.A. Boronin, M.A. Polozov, S. Karthikeyan, M. Sarojadevi, K. Rajakumar, P. Prabunathan|2020|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|77|23|doi:10.1107/S2052520620014869
DOI: 10.5517/ccdc.csd.cc254n77
title: CCDC 2000468: Experimental Crystal Structure Determination

description: Related Article: C.P. Sakthidharan, R. Niewa, D.A. Zherebtsov, F.V. Podgornov, Y.V. Matveychuk, E.V. Bartashevich, S.A. Nayfert, S.A. Adonin, M.V. Gavrilyak, V.A. Boronin, M.A. Polozov, S. Karthikeyan, M. Sarojadevi, K. Rajakumar, P. Prabunathan|2020|Acta Crystallogr.,Sect.B:Struct.Sci.,Cryst.Eng. and Mat.|77|23|doi:10.1107/S2052520620014869
DOI: 10.17188/1708814
title: Materials Data on Be2IrRh by Materials Project

description: Be2IrRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2IrRh ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ir and one Rh atom. The Be–Ir bond length is 2.10 Å. The Be–Rh bond length is 2.09 Å. Ir is bonded in a linear geometry to two equivalent Be atoms. Rh is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1708815
title: Materials Data on Li2FeF5 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: 10.17188/1708817
title: Materials Data on Zr2InAg by Materials Project

description: Zr2AgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2AgIn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ag and one In atom. The Zr–Ag bond length is 2.88 Å. The Zr–In bond length is 2.93 Å. Ag is bonded in a linear geometry to two equivalent Zr atoms. In is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1708818
title: Materials Data on Nd2Ga5Au3 by Materials Project

description: Nd2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.47 Å) Nd–Au bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.40–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Nd, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.47 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Nd, four equivalent Au, and four equivalent Ga atoms to form AuNd4Ga4Au4 cuboctahedra that share corners with four equivalent AuNd4Ga4Au4 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra. All Au–Ga bond lengths are 3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Nd, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Nd and eight Au atoms to form distorted GaNd4Au8 cuboctahedra that share corners with four equivalent GaNd4Au8 cuboctahedra, faces with four equivalent AuNd4Ga4Au4 cuboctahedra, and faces with four equivalent GaNd4Au8 cuboctahedra.
DOI: 10.17188/1708819
title: Materials Data on Tl2CuO4 by Materials Project

description: CuTl2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Tl3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and four equivalent Tl3+ atoms to form distorted OTl4Cu2 octahedra that share corners with two equivalent OTl4Cu2 octahedra, corners with twelve equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, edges with two equivalent OTl4 tetrahedra, and faces with four equivalent OTl4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form OTl4 tetrahedra that share corners with twelve equivalent OTl4Cu2 octahedra, corners with four equivalent OTl4 tetrahedra, edges with two equivalent OTl4Cu2 octahedra, and edges with four equivalent OTl4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°.
DOI: 10.17188/1708820
title: Materials Data on Ba3Mn2IrO9 by Materials Project

description: Ba3Mn2IrO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent IrO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (2.92 Å) and six longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.92–3.02 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.95 Å) and three longer (2.13 Å) Mn–O bond lengths. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Ir–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Mn+4.50+, and one Ir3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mn+4.50+ atoms.
DOI: 10.17188/1708821
title: Materials Data on Tc2Pt(NO2)4 by Materials Project

description: Tc2Pt(NO2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tc2Pt(NO2)4 sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded to five O2- atoms to form distorted edge-sharing TcO5 trigonal bipyramids. There are a spread of Tc–O bond distances ranging from 1.70–2.09 Å. Pt6+ is bonded in a square co-planar geometry to four N1- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Pt–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt6+ and one O2- atom. The N–O bond length is 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Tc7+ and one N1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc7+ and one N1- atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Tc7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom.
DOI: 10.17188/1708822
title: Materials Data on GdSiO3 by Materials Project

description: GdSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Gd–O bond lengths are 2.64 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.87 Å. O is bonded in a distorted linear geometry to four equivalent Gd and two equivalent Si atoms.
DOI: 10.17188/1708823
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.47 Å) C–C bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.46 Å. In the third C site, C is bonded to four C atoms to form distorted corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.55–1.61 Å. In the fourth C site, C is bonded to four C atoms to form distorted corner-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.53–1.64 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.44 Å) C–C bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.30–1.46 Å. In the ninth C site, C is bonded in a distorted trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the tenth C site, C is bonded in a linear geometry to two C atoms. The C–C bond length is 1.29 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.45 Å) C–C bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.54 Å) and one longer (1.57 Å) C–C bond length. In the fourteenth C site, C is bonded to four C atoms to form distorted corner-sharing CC4 tetrahedra. The C–C bond length is 1.47 Å. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms.
DOI: 10.17188/1708824
title: Materials Data on Y4ZrSi3 by Materials Project

description: Y4ZrSi3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Si atoms. Both Y–Zr bond lengths are 3.10 Å. All Y–Si bond lengths are 3.08 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Y–Si bond distances ranging from 2.91–3.54 Å. Zr is bonded in a 6-coordinate geometry to two equivalent Y and six equivalent Si atoms. All Zr–Si bond lengths are 2.91 Å. Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Zr atoms.
DOI: 10.17188/1708825
title: Materials Data on VXe2F17 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