cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712369
title: Materials Data on In4Pd17Se4 by Materials Project

description: Pd17In4Se4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Pd, three equivalent In, and one Se atom. The Pd–Pd bond length is 2.92 Å. There are two shorter (2.85 Å) and one longer (2.96 Å) Pd–In bond lengths. The Pd–Se bond length is 2.46 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent In, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.85 Å. Both Pd–In bond lengths are 2.85 Å. Both Pd–Se bond lengths are 2.56 Å. In the third Pd site, Pd is bonded in a 5-coordinate geometry to one Pd, two equivalent In, and three equivalent Se atoms. The Pd–Pd bond length is 2.92 Å. Both Pd–In bond lengths are 2.90 Å. There are one shorter (2.61 Å) and two longer (2.78 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share a cornercorner with one InPd12 cuboctahedra, corners with two equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent PdIn4Pd8 cuboctahedra, edges with four equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with seven PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. There are two shorter (2.86 Å) and two longer (2.89 Å) Pd–In bond lengths. In the fifth Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share edges with eight equivalent InPd12 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with ten PdIn4Pd8 cuboctahedra. All Pd–In bond lengths are 2.90 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share a cornercorner with one PdIn4Pd8 cuboctahedra, corners with five equivalent InPd12 cuboctahedra, edges with two equivalent InPd12 cuboctahedra, edges with six PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with five PdIn4Pd8 cuboctahedra. Se is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1712370
title: Materials Data on YbBO3 by Materials Project

description: YbBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.70 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one B3+ atom.
DOI: 10.17188/1712371
title: Materials Data on Sc3Si3Ru by Materials Project

description: Sc3RuSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.95 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent RuSi4 tetrahedra, edges with four equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RuSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. In the third Sc3+ site, Sc3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.87 Å. Ru3+ is bonded to four Si4- atoms to form RuSi4 tetrahedra that share corners with three equivalent ScSi6 pentagonal pyramids, corners with two equivalent RuSi4 tetrahedra, and edges with two equivalent ScSi6 pentagonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.38–2.55 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, two equivalent Ru3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc3+, one Ru3+, and two Si4- atoms. The Si–Si bond length is 2.44 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ru3+, and one Si4- atom.
DOI: 10.17188/1712372
title: Materials Data on Sr3SbN3 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: 10.17188/1712373
title: Materials Data on Rb3TbV2O8 by Materials Project

description: Rb3TbV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent TbO6 octahedra. There are six shorter (3.19 Å) and six longer (3.53 Å) Rb–O bond lengths. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tb–O bond lengths are 2.30 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Tb3+, and one V5+ atom.
DOI: 10.17188/1712374
title: Materials Data on K2TlGaI6 by Materials Project

description: K2TlGaI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form distorted KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.33 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.29 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.82 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1712375
title: Materials Data on Y3GeS2 by Materials Project

description: Y3GeS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ge and three equivalent S atoms to form a mixture of edge and corner-sharing YGe3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Y–Ge bond lengths are 2.83 Å. All Y–S bond lengths are 2.89 Å. In the second Y site, Y is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Y–S bond lengths are 2.80 Å. Ge is bonded to six equivalent Y atoms to form GeY6 octahedra that share corners with six equivalent SY6 octahedra, edges with six equivalent GeY6 octahedra, and edges with six equivalent SY6 octahedra. The corner-sharing octahedral tilt angles are 2°. S is bonded to six Y atoms to form SY6 octahedra that share corners with three equivalent GeY6 octahedra, corners with three equivalent SY6 octahedra, edges with three equivalent GeY6 octahedra, and edges with nine equivalent SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1712376
title: Materials Data on CuPb2(OF)2 by Materials Project

description: CuPb2(OF)2 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 2.02 Å. Pb2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pb–O bond lengths are 2.70 Å. All Pb–F bond lengths are 2.57 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.
DOI: 10.17188/1712377
title: Materials Data on Pm2Se3 by Materials Project

description: Pm2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.94–3.29 Å. In the second Pm3+ site, Pm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing PmSe8 hexagonal bipyramids. There are a spread of Pm–Se bond distances ranging from 2.97–3.16 Å. In the third Pm3+ site, Pm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing PmSe8 hexagonal bipyramids. There are a spread of Pm–Se bond distances ranging from 2.98–3.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pm3+ atoms. In the second Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SePm5 square pyramids. In the third Se2- site, Se2- is bonded to five Pm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SePm5 square pyramids.
DOI: 10.17188/1712378
title: Materials Data on LiCoP2O7 by Materials Project

description: LiCoP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.81 Å. Co3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1712379
title: Materials Data on LiCeZn2 by Materials Project

description: LiCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Li–Zn bond lengths are 2.97 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 2.97 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ce atoms.
DOI: 10.17188/1712380
title: Materials Data on Li2H6Pt by Materials Project

description: Li2PtH6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight lithium molecules and four PtH6 clusters. In each PtH6 cluster, Pt2- is bonded in an octahedral geometry to six equivalent H atoms. All Pt–H bond lengths are 1.65 Å. H is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1712381
title: Materials Data on YbI3O10 by Materials Project

description: YbO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Yb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.40 Å. The O–I bond length is 2.07 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Yb, one O, and one I atom. The O–O bond length is 1.41 Å. The O–I bond length is 2.49 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Yb and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one Yb, one O, and one I atom. The O–I bond length is 2.44 Å. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Yb and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.17 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.
DOI: 10.17188/1712382
title: Materials Data on Sm2EuSe4 by Materials Project

description: EuSm2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent Se2- atoms to form distorted EuSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent EuSe8 hexagonal bipyramids, and faces with eight equivalent SmSe8 hexagonal bipyramids. There are four shorter (3.05 Å) and four longer (3.20 Å) Eu–Se bond lengths. Sm3+ is bonded to eight equivalent Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with four equivalent EuSe8 hexagonal bipyramids, corners with four equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, faces with four equivalent EuSe8 hexagonal bipyramids, and faces with four equivalent SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.19 Å. Se2- is bonded to two equivalent Eu2+ and four equivalent Sm3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeSm4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1712383
title: Materials Data on TbSi3Rh by Materials Project

description: TbRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Si atoms. All Tb–Rh bond lengths are 3.32 Å. There are a spread of Tb–Si bond distances ranging from 3.07–3.34 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Tb and five Si atoms. There are one shorter (2.33 Å) and four longer (2.36 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Tb, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Tb, two equivalent Rh, and two equivalent Si atoms.
DOI: 10.17188/1712385
title: Materials Data on Dy4CdNi by Materials Project

description: Dy4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Dy–Ni bond lengths are 2.78 Å. All Dy–Cd bond lengths are 3.41 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Dy–Ni bond lengths are 2.78 Å. Both Dy–Cd bond lengths are 3.47 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Dy–Ni bond lengths are 3.46 Å. Both Dy–Cd bond lengths are 3.22 Å. Ni is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.
DOI: 10.17188/1712386
title: Materials Data on BaCuSO by Materials Project

description: BaCuSO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.24 Å) and two longer (3.36 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.84 Å. Cu2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing CuS2O2 tetrahedra. Both Cu–S bond lengths are 2.24 Å. Both Cu–O bond lengths are 2.02 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1712387
title: Materials Data on Pr2MgPd2 by Materials Project

description: Pr2Pd2Mg 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 Pd atoms. All Mg–Pd bond lengths are 3.06 Å. Pr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.99 Å) and four longer (3.13 Å) Pr–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Pd atom. The Pd–Pd bond length is 2.84 Å.
DOI: 10.17188/1712388
title: Materials Data on YbMnCuP2 by Materials Project

description: YbMnCuP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six P3- atoms to form YbP6 octahedra that share corners with six equivalent MnP4 tetrahedra, corners with six equivalent CuP4 tetrahedra, edges with six equivalent YbP6 octahedra, edges with three equivalent MnP4 tetrahedra, and edges with three equivalent CuP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.92 Å) Yb–P bond lengths. Mn2+ is bonded to four P3- atoms to form MnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are one shorter (2.26 Å) and three longer (2.35 Å) Mn–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, three equivalent Mn2+, and one Cu1+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to three equivalent Yb3+, one Mn2+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1712389
title: Materials Data on LaPb2 by Materials Project

description: LaPb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a distorted q6 geometry to ten equivalent Pb atoms. There are two shorter (3.54 Å) and eight longer (3.60 Å) La–Pb bond lengths. Pb is bonded in a 9-coordinate geometry to five equivalent La and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.26 Å.
DOI: 10.17188/1712390
title: Materials Data on Li3OsN2 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: 10.17188/1712391
title: Materials Data on Mn3(OF2)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: 10.17188/1712392
title: Materials Data on Lu2GaRu by Materials Project

description: Lu2RuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ga atoms. All Lu–Ru bond lengths are 2.96 Å. All Lu–Ga bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1712393
title: Materials Data on Ba2ErMoO6 by Materials Project

description: Ba2ErMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.99 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.23 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Mo5+ atom.