cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655732
title: Materials Data on TmTiClO3 by Materials Project

description: TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1655733
title: Materials Data on Tb(Al5Ru)2 by Materials Project

description: TbRu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Tb–Ru bond lengths are 3.47 Å. There are a spread of Tb–Al bond distances ranging from 3.16–3.70 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.82 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.71 Å.
DOI: 10.17188/1655735
title: Materials Data on ErAgS2 by Materials Project

description: ErAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Er–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.77 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six equivalent SEr2Ag4 octahedra and edges with twelve SEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655736
title: Materials Data on Rb3TmV2O8 by Materials Project

description: Rb3TmV2O8 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 2.76–3.29 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 TmO6 octahedra. There are six shorter (3.20 Å) and six longer (3.50 Å) Rb–O bond lengths. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tm–O bond lengths are 2.25 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TmO6 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 Tm3+, and one V5+ atom.
DOI: 10.17188/1655737
title: Materials Data on Rb2NiP2 by Materials Project

description: Rb2NiP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are four shorter (3.52 Å) and two longer (3.56 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.42 Å) and four longer (3.72 Å) Rb–P bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P2- atoms. All Ni–P bond lengths are 2.25 Å. P2- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Ni2+, and one P2- atom. The P–P bond length is 2.18 Å.
DOI: 10.17188/1655738
title: Materials Data on Na2Mo3O13 by Materials Project

description: (Na2(MoO4)3)2O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two water molecules and one Na2(MoO4)3 framework. In the Na2(MoO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted edge-sharing NaO7 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–3.00 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.10 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.09 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the sixth O site, O is bonded in a linear geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two equivalent O atoms. Both O–O bond lengths are 1.92 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent O atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Mo atom.
DOI: 10.17188/1655739
title: Materials Data on FeAsO6 by Materials Project

description: FeAsO4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one FeAsO4 framework. In the FeAsO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one As atom. In the fourth O site, O is bonded in a linear geometry to one Fe and one As atom.
DOI: 10.17188/1655740
title: Materials Data on SrHg3 by Materials Project

description: SrHg3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form a mixture of corner and face-sharing SrHg12 cuboctahedra. There are a spread of Sr–Hg bond distances ranging from 3.39–3.56 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Sr atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Sr atoms.
DOI: 10.17188/1655741
title: Materials Data on Tb3Er by Materials Project

description: ErTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Tb atoms to form ErTb12 cuboctahedra that share corners with twelve equivalent ErTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Er4 cuboctahedra, faces with six equivalent ErTb12 cuboctahedra, and faces with twelve equivalent TbTb8Er4 cuboctahedra. All Er–Tb bond lengths are 3.54 Å. Tb is bonded to four equivalent Er and eight equivalent Tb atoms to form TbTb8Er4 cuboctahedra that share corners with twelve equivalent TbTb8Er4 cuboctahedra, edges with eight equivalent ErTb12 cuboctahedra, edges with sixteen equivalent TbTb8Er4 cuboctahedra, faces with four equivalent ErTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Er4 cuboctahedra. All Tb–Tb bond lengths are 3.54 Å.
DOI: 10.17188/1655744
title: Materials Data on Sm5Co19 by Materials Project

description: Sm5Co19 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Sm–Co bond distances ranging from 2.88–3.12 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.88–3.24 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.88 Å) and twelve longer (3.18 Å) Sm–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.41 Å) and three longer (2.45 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six Co atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Co–Co bond lengths. In the third Co site, Co is bonded to five Sm and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoSm5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.54 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the fifth Co site, Co is bonded to six equivalent Sm and six equivalent Co atoms to form CoSm6Co6 cuboctahedra that share corners with twelve equivalent CoSm5Co7 cuboctahedra, edges with six equivalent CoSm6Co6 cuboctahedra, and faces with eighteen equivalent CoSm5Co7 cuboctahedra. In the sixth Co site, Co is bonded to four Sm and eight Co atoms to form a mixture of corner, edge, and face-sharing CoSm4Co8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Co–Co bond lengths.
DOI: 10.17188/1655745
title: Materials Data on DyUAl4 by Materials Project

description: UDyAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All U–Dy bond lengths are 3.39 Å. All U–Al bond lengths are 3.25 Å. Dy is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All Dy–Al bond lengths are 3.25 Å. Al is bonded to three equivalent U, three equivalent Dy, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlDy3U3Al6 cuboctahedra. There are three shorter (2.76 Å) and three longer (2.79 Å) Al–Al bond lengths.
DOI: 10.17188/1655746
title: Materials Data on La5Bi3 by Materials Project

description: La5Bi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of La–Bi bond distances ranging from 3.30–3.57 Å. Bi is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1655748
title: Materials Data on NaCo2O3 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: 10.17188/1655749
title: Materials Data on Ba2ErReO6 by Materials Project

description: Ba2ErReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve 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 ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.22 Å) and four longer (2.23 Å) Er–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom.
DOI: 10.17188/1655750
title: Materials Data on Li2Cr3Ni(SO4)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: 10.17188/1655752
title: Materials Data on MgAg14(PbO3)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: 10.17188/1655756
title: Materials Data on CaSi(HO2)2 by Materials Project

description: CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Si–O bond lengths are 1.62 Å. There are two 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.
DOI: 10.17188/1655757
title: Materials Data on HoN7O15 by Materials Project

description: Ho(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Ho(NO3)5 clusters. In each Ho(NO3)5 cluster, Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.56 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom.
DOI: 10.17188/1655758
title: Materials Data on Li3Zn by Materials Project

description: Li3Zn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to eight equivalent Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, corners with fourteen equivalent LiLi8Zn4 cuboctahedra, edges with six equivalent ZnLi12 cuboctahedra, edges with twelve equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with sixteen equivalent LiLi8Zn4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.79–2.98 Å. There are two shorter (2.84 Å) and two longer (2.89 Å) Li–Zn bond lengths. Zn is bonded to twelve equivalent Li atoms to form ZnLi12 cuboctahedra that share corners with six equivalent ZnLi12 cuboctahedra, corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eighteen equivalent LiLi8Zn4 cuboctahedra, faces with eight equivalent ZnLi12 cuboctahedra, and faces with twelve equivalent LiLi8Zn4 cuboctahedra.
DOI: 10.17188/1655759
title: Materials Data on Al2FeO4 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