cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712056
title: Materials Data on Ce4S4Cl2O by Materials Project

description: Ce4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.08 Å. The Ce–O bond length is 2.43 Å. Both Ce–Cl bond lengths are 3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.13 Å. The Ce–O bond length is 2.30 Å. Both Ce–Cl bond lengths are 2.90 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.12 Å. The Ce–O bond length is 2.33 Å. There are one shorter (2.91 Å) and one longer (2.95 Å) Ce–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. O2- is bonded in a tetrahedral geometry to four Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
DOI: 10.17188/1712058
title: Materials Data on Ce2Si5Ir3 by Materials Project

description: Ce2Ir3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.00–3.27 Å. There are two inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.62 Å) Ir–Si bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ir+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Ir+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Ir+4.67+, and two equivalent Si4- atoms.
DOI: 10.17188/1712059
title: Materials Data on H2SeO3 by Materials Project

description: H2SeO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H2SeO3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.80 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom.
DOI: 10.17188/1712060
title: Materials Data on InGeN2 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: 10.17188/1712061
title: Materials Data on ErMn2O3 by Materials Project

description: ErMn2O3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er is bonded to six O atoms to form distorted edge-sharing ErO6 pentagonal pyramids. There are a spread of Er–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent O atoms. Both Mn–O bond lengths are 1.95 Å. In the second Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.13 Å) and two longer (2.18 Å) Mn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Er and two Mn atoms to form a mixture of distorted edge and corner-sharing OEr2Mn2 tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Er and two equivalent Mn atoms.
DOI: 10.17188/1712062
title: Materials Data on SrCaYRuO6 by Materials Project

description: SrCaYRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc 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 2.50–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Y–O bond distances ranging from 2.24–2.27 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Y3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Y3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Y3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, one Y3+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, one Ca2+, one Y3+, and one Ru5+ atom to form distorted corner-sharing OSrCaYRu tetrahedra. In the sixth O2- site, O2- is bonded to one Sr2+, one Ca2+, one Y3+, and one Ru5+ atom to form distorted corner-sharing OSrCaYRu tetrahedra.
DOI: 10.17188/1712063
title: Materials Data on Fe4IrN4 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: 10.17188/1712065
title: Materials Data on Sr6Co4O13 by Materials Project

description: Sr6Co4O13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.66 Å) and two longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.66 Å) and two longer (2.75 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.84 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent CoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two Co+3.50+ atoms to form distorted OSr4Co2 octahedra that share corners with eleven OSr5Co octahedra, edges with three equivalent OSr4Co2 octahedra, and faces with five OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with sixteen OSr4Co2 octahedra, edges with two equivalent OSr5Co octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 9–57°.
DOI: 10.17188/1712066
title: Materials Data on Li2MnCoO4 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: 10.17188/1712067
title: Materials Data on MnGa(CuSe2)2 by Materials Project

description: MnGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.47 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Mn2+, two Cu+1.50+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra.
DOI: 10.17188/1712068
title: Materials Data on BaSiAu by Materials Project

description: BaAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ba–Si bond lengths are 3.57 Å. Au2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Au–Si bond lengths are 2.53 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Au2+ atoms.
DOI: 10.17188/1712069
title: Materials Data on Lu5CuPb3 by Materials Project

description: Lu5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Lu–Cu bond lengths are 2.79 Å. There are a spread of Lu–Pb bond distances ranging from 3.13–3.58 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Lu–Pb bond lengths are 3.23 Å. Cu is bonded to six equivalent Lu atoms to form face-sharing CuLu6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1712070
title: Materials Data on Ta2Ti2Ni2C by Materials Project

description: Ti2Ta2Ni2C crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Ni atoms. There are three shorter (2.49 Å) and three longer (2.51 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.66 Å) and two longer (3.03 Å) Ti–Ni bond lengths. Both Ti–C bond lengths are 2.12 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent C atoms. There are two shorter (2.68 Å) and two longer (3.00 Å) Ta–Ni bond lengths. Both Ta–C bond lengths are 2.16 Å. In the second Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.77 Å. Both Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent C atoms. Both Ta–Ni bond lengths are 2.78 Å. Both Ta–C bond lengths are 2.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to five Ti, four Ta, and three equivalent Ni atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to five Ti and one Ta atom. C is bonded to two equivalent Ti and four Ta atoms to form corner-sharing CTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 35–39°.
DOI: 10.17188/1712071
title: Materials Data on Rb3LiPb4 by Materials Project

description: Rb3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both Rb–Pb bond lengths are 3.87 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.71–4.23 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.10 Å) and four longer (3.16 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to four equivalent Rb and two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to four Rb and one Li atom.
DOI: 10.17188/1712072
title: Materials Data on Hf2Ni7 by Materials Project

description: Hf2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.70–2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.33–2.48 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.71 Å.
DOI: 10.17188/1712073
title: Materials Data on Er3Sn7 by Materials Project

description: Er3Sn7 crystallizes in the orthorhombic Cmmm 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 two equivalent Er and eight Sn atoms. Both Er–Er bond lengths are 3.12 Å. There are four shorter (3.29 Å) and four longer (3.32 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to six Sn atoms. There are two shorter (3.26 Å) and four longer (3.32 Å) Er–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Er and six Sn atoms. There are two shorter (3.12 Å) and four longer (3.34 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Er and six Sn atoms. There are four shorter (3.32 Å) and two longer (3.40 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Er and eight Sn atoms. Both Sn–Sn bond lengths are 3.12 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Er and six Sn atoms. There are two shorter (3.12 Å) and two longer (3.28 Å) Sn–Sn bond lengths.
DOI: 10.17188/1712074
title: Materials Data on Na3MnO4 by Materials Project

description: Na3MnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.35 Å. In the second Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.40 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Na and one Mn atom to form distorted corner-sharing ONa3Mn tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Mn atom. In the third O site, O is bonded to three Na and one Mn atom to form distorted corner-sharing ONa3Mn trigonal pyramids.
DOI: 10.17188/1712075
title: Materials Data on Bi2I2O by Materials Project

description: Bi2OI2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Bi2OI2 sheet oriented in the (0, 0, 1) direction. Bi2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The Bi–O bond length is 2.08 Å. The Bi–I bond length is 3.45 Å. O2- is bonded in a linear geometry to two equivalent Bi2+ atoms. I1- is bonded to one Bi2+ and four equivalent I1- atoms to form a mixture of distorted edge and corner-sharing IBiI4 square pyramids. All I–I bond lengths are 3.33 Å.
DOI: 10.17188/1712076
title: Materials Data on Ba2LaV3O11 by Materials Project

description: Ba2LaV3O11 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 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.22 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one La3+, and one V5+ atom.
DOI: 10.17188/1712077
title: Materials Data on Co6O7F5 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: 10.17188/1712078
title: Materials Data on Y3(ZnAu2)2 by Materials Project

description: Y3(Au2Zn)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Y–Au bond distances ranging from 3.02–3.11 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Au and four equivalent Zn atoms. There are a spread of Y–Au bond distances ranging from 2.99–3.16 Å. There are two shorter (3.23 Å) and two longer (3.35 Å) Y–Zn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to six Y, one Au, and two equivalent Zn atoms. The Au–Au bond length is 2.96 Å. There are one shorter (2.79 Å) and one longer (2.81 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to three Y, two equivalent Au, and four equivalent Zn atoms. Both Au–Au bond lengths are 2.98 Å. All Au–Zn bond lengths are 2.71 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Y and four Au atoms. Zn is bonded in a 4-coordinate geometry to four equivalent Y and four Au atoms.