cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685385
title: Materials Data on Na2Cu4H5(SO5)4 by Materials Project

description: Na2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.80 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.54 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. There are three 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 one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.25+ and one H1+ atom. In the sixth O2- site, O2- is bonded to two Cu+2.25+ and two H1+ atoms to form distorted corner-sharing OCu2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Cu+2.25+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.25+, and one S6+ atom.
DOI: 10.17188/1685386
title: Materials Data on Co(IO3)2 by Materials Project

description: Co(IO3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with twelve equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.00–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent I5+ atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.19 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent I5+ atoms. There are one shorter (2.07 Å) and one longer (2.13 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.25 Å. I5+ is bonded to six O2- atoms to form IO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°.
DOI: 10.17188/1685387
title: Materials Data on CsRb2LuCl6 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: 10.17188/1685388
title: Materials Data on Li7V4O11F 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: 10.17188/1685389
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to five equivalent Li and seven equivalent Mg atoms to form distorted LiLi5Mg7 cuboctahedra that share corners with four equivalent MgLi7Mg5 cuboctahedra, corners with fourteen equivalent LiLi5Mg7 cuboctahedra, edges with eight equivalent LiLi5Mg7 cuboctahedra, edges with ten equivalent MgLi7Mg5 cuboctahedra, faces with eight equivalent LiLi5Mg7 cuboctahedra, and faces with twelve equivalent MgLi7Mg5 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.09–3.12 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.11 Å. Mg is bonded to seven equivalent Li and five equivalent Mg atoms to form distorted MgLi7Mg5 cuboctahedra that share corners with four equivalent LiLi5Mg7 cuboctahedra, corners with fourteen equivalent MgLi7Mg5 cuboctahedra, edges with eight equivalent MgLi7Mg5 cuboctahedra, edges with ten equivalent LiLi5Mg7 cuboctahedra, faces with eight equivalent MgLi7Mg5 cuboctahedra, and faces with twelve equivalent LiLi5Mg7 cuboctahedra. There are two shorter (3.09 Å) and three longer (3.12 Å) Mg–Mg bond lengths.
DOI: 10.17188/1685390
title: Materials Data on Li3MnN2 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: 10.17188/1685391
title: Materials Data on Ta3Re by Materials Project

description: Ta3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Re atoms to form a mixture of distorted corner, edge, and face-sharing TaTa4Re4 tetrahedra. All Ta–Ta bond lengths are 2.82 Å. All Ta–Re bond lengths are 2.82 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Re atoms. All Ta–Re bond lengths are 3.25 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.
DOI: 10.17188/1685392
title: Materials Data on AlCrNi by Materials Project

description: NiCrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr is bonded to two equivalent Cr and four equivalent Ni atoms to form a mixture of distorted corner and edge-sharing CrCr2Ni4 cuboctahedra. Both Cr–Cr bond lengths are 2.16 Å. All Cr–Ni bond lengths are 2.45 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Cr, two equivalent Ni, and four equivalent Al atoms. Both Ni–Ni bond lengths are 2.39 Å. All Ni–Al bond lengths are 2.60 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ni atoms.
DOI: 10.17188/1685393
title: Materials Data on V2O5 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: 10.17188/1685394
title: Materials Data on Li2Mn3(BO3)3 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: 10.17188/1685395
title: Materials Data on ErAlFe by Materials Project

description: ErFeAl 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 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are one shorter (3.26 Å) and two longer (3.27 Å) Er–Er bond lengths. There are three shorter (3.01 Å) and two longer (3.18 Å) Er–Fe bond lengths. There are a spread of Er–Al bond distances ranging from 3.12–3.17 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. The Er–Er bond length is 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.05–3.18 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with four equivalent AlEr6Al2Fe4 cuboctahedra, corners with fourteen FeEr6Al6 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with four equivalent FeEr6Al2Fe4 cuboctahedra, and faces with fourteen AlEr6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.60–2.72 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al2Fe4 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with ten FeEr6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.86 Å. Both Fe–Al bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to six Er, four equivalent Fe, and two equivalent Al atoms to form distorted FeEr6Al2Fe4 cuboctahedra that share corners with six FeEr6Al6 cuboctahedra, corners with twelve AlEr6Al2Fe4 cuboctahedra, edges with six FeEr6Al6 cuboctahedra, faces with eight equivalent FeEr6Al2Fe4 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form distorted AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent AlEr6Al4Fe2 cuboctahedra, corners with eight FeEr6Al6 cuboctahedra, edges with six equivalent AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al2Fe4 cuboctahedra, and faces with twelve FeEr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Al2Fe4 cuboctahedra, corners with ten FeEr6Al2Fe4 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Fe4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.71 Å) Al–Al bond lengths.
DOI: 10.17188/1685396
title: Materials Data on K2NaPrCl6 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: 10.17188/1685397
title: Materials Data on Er6Zn23Ge by Materials Project

description: Er6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Er–Zn bond distances ranging from 3.04–3.22 Å. The Er–Ge bond length is 2.75 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form ZnEr4Zn8 cuboctahedra that share corners with four equivalent ZnEr4Zn8 cuboctahedra, edges with two equivalent GeEr6 octahedra, and faces with eight equivalent ZnEr4Zn8 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.77 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and nine Zn atoms. There are three shorter (2.74 Å) and three longer (2.94 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Er and seven Zn atoms. Ge is bonded to six equivalent Er atoms to form GeEr6 octahedra that share edges with twelve equivalent ZnEr4Zn8 cuboctahedra.
DOI: 10.17188/1685398
title: Materials Data on KRb2AlF6 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: 10.17188/1685399
title: Materials Data on Dy3CrS6 by Materials Project

description: Dy3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.95 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.06 Å. In the third Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Dy–S bond distances ranging from 2.72–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent DyS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.47 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent DyS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.49 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Dy3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Dy3+ and one Cr3+ atom to form distorted SDy3Cr trigonal pyramids that share corners with two equivalent SDy4Cr square pyramids, corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, and a faceface with one SDy5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4Cr square pyramids, a cornercorner with one SDy3Cr2 trigonal bipyramid, corners with two equivalent SDy3Cr trigonal pyramids, an edgeedge with one SDy4Cr square pyramid, edges with four SDy5 trigonal bipyramids, and a faceface with one SDy3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Dy3+ and one Cr3+ atom to form distorted SDy4Cr square pyramids that share a cornercorner with one SDy4Cr square pyramid, corners with four equivalent SDy5 trigonal bipyramids, corners with two equivalent SDy3Cr trigonal pyramids, edges with two equivalent SDy4Cr square pyramids, and edges with five SDy5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Dy3+ and two equivalent Cr3+ atoms to form distorted SDy3Cr2 trigonal bipyramids that share corners with five SDy5 trigonal bipyramids, corners with three equivalent SDy3Cr trigonal pyramids, edges with four equivalent SDy4Cr square pyramids, and edges with three SDy3Cr2 trigonal bipyramids.
DOI: 10.17188/1685400
title: Materials Data on Zr5(Te2P)2 by Materials Project

description: Zr5(PTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr5(PTe2)2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Zr+2.80+ sites. In the first Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form ZrTe3P3 octahedra that share corners with nine ZrTe3P3 octahedra, edges with nine ZrTe3P3 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. All Zr–P bond lengths are 2.60 Å. All Zr–Te bond lengths are 3.02 Å. In the second Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of corner and edge-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–P bond lengths are 2.62 Å. All Zr–Te bond lengths are 2.93 Å. In the third Zr+2.80+ site, Zr+2.80+ is bonded to six equivalent Te2- atoms to form ZrTe6 octahedra that share corners with twelve equivalent ZrTe3P3 octahedra, edges with six equivalent ZrTe6 octahedra, and faces with two equivalent ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 44°. All Zr–Te bond lengths are 2.93 Å. P3- is bonded to six Zr+2.80+ atoms to form PZr6 octahedra that share corners with three equivalent TeZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with three equivalent TeZr6 pentagonal pyramids. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Zr+2.80+ atoms to form distorted TeZr6 pentagonal pyramids that share corners with three equivalent PZr6 octahedra, corners with three equivalent TeZr6 pentagonal pyramids, edges with three equivalent PZr6 octahedra, and edges with nine equivalent TeZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+2.80+ atoms.
DOI: 10.17188/1685401
title: Materials Data on BiPO4 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: 10.17188/1685402
title: Materials Data on Li4FeO3F 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: 10.17188/1685403
title: Materials Data on Dy2MgCu2 by Materials Project

description: MgDy2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Cu atoms. All Mg–Cu bond lengths are 3.08 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Cu atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Dy–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Dy, and one Cu atom. The Cu–Cu bond length is 2.65 Å.
DOI: 10.17188/1685404
title: Materials Data on HoAlNi by Materials Project

description: HoNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.25 Å) Ho–Ho bond lengths. There are a spread of Ho–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Ho–Al bond distances ranging from 3.11–3.19 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Ni, and five Al atoms. The Ho–Ho bond length is 2.99 Å. There are a spread of Ho–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho and six Al atoms to form NiHo6Al6 cuboctahedra that share corners with four equivalent AlHo6Al2Ni4 cuboctahedra, corners with fourteen NiHo6Al6 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with four equivalent NiHo6Al2Ni4 cuboctahedra, and faces with fourteen AlHo6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with eight NiHo6Al6 cuboctahedra, corners with ten AlHo6Al2Ni4 cuboctahedra, edges with two equivalent NiHo6Al2Ni4 cuboctahedra, edges with four equivalent AlHo6Al4Ni2 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with ten NiHo6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six Ho, four equivalent Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with six NiHo6Al6 cuboctahedra, corners with twelve AlHo6Al2Ni4 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with eight equivalent NiHo6Al2Ni4 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted AlHo6Al2Ni4 cuboctahedra that share corners with four equivalent AlHo6Al4Ni2 cuboctahedra, corners with eight NiHo6Al6 cuboctahedra, edges with six equivalent AlHo6Al2Ni4 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with twelve NiHo6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Ho, two equivalent Ni, and four Al atoms to form distorted AlHo6Al4Ni2 cuboctahedra that share corners with eight AlHo6Al2Ni4 cuboctahedra, corners with ten NiHo6Al2Ni4 cuboctahedra, edges with two equivalent AlHo6Al4Ni2 cuboctahedra, edges with four equivalent NiHo6Al2Ni4 cuboctahedra, faces with eight NiHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Al–Al bond lengths.
DOI: 10.17188/1685405
title: Materials Data on ZnBiWO5 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