cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687124
title: Materials Data on Ba8Sr(BN2)6 by Materials Project

description: Ba8Sr(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one SrN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.81 Å) and three longer (3.04 Å) Ba–N bond lengths. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Sr–N bond lengths are 2.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Sr2+, and one B3+ atom.
DOI: 10.17188/1687125
title: Materials Data on NiSO8 by Materials Project

description: NiSO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiSO8 clusters. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.75–2.17 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ni and one S atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1687126
title: Materials Data on LaNi9Ge4 by Materials Project

description: LaNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.25 Å) and eight longer (3.42 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.33 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent La, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiLa2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.58 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent La, three Ni, and four equivalent Ge atoms. The Ni–Ni bond length is 2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.38–2.52 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.41 Å. Ge is bonded in a 12-coordinate geometry to two equivalent La and nine Ni atoms.
DOI: 10.17188/1687127
title: Materials Data on Re3Se4O3 by Materials Project

description: Re3Se4O3 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four Re3Se4O3 clusters. Re+4.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are two shorter (2.53 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re+4.67+ atoms. O2- is bonded in a single-bond geometry to one Re+4.67+ atom.
DOI: 10.17188/1687128
title: Materials Data on Mn2Cu3Ge by Materials Project

description: Mn2Cu3Ge is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to four equivalent Mn, nine equivalent Cu, and three equivalent Ge atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Mn–Mn bond lengths. There are three shorter (2.77 Å) and six longer (2.86 Å) Mn–Cu bond lengths. All Mn–Ge bond lengths are 2.87 Å. Cu is bonded to six equivalent Mn, four equivalent Cu, and two equivalent Ge atoms to form CuMn6Cu4Ge2 cuboctahedra that share corners with four equivalent GeMn6Cu6 cuboctahedra, corners with fourteen equivalent CuMn6Cu4Ge2 cuboctahedra, edges with six equivalent CuMn6Cu4Ge2 cuboctahedra, faces with six equivalent GeMn6Cu6 cuboctahedra, and faces with twelve equivalent CuMn6Cu4Ge2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Cu–Cu bond lengths. Both Cu–Ge bond lengths are 2.43 Å. Ge is bonded to six equivalent Mn and six equivalent Cu atoms to form GeMn6Cu6 cuboctahedra that share corners with twelve equivalent CuMn6Cu4Ge2 cuboctahedra, edges with six equivalent GeMn6Cu6 cuboctahedra, faces with two equivalent GeMn6Cu6 cuboctahedra, and faces with eighteen equivalent CuMn6Cu4Ge2 cuboctahedra.
DOI: 10.17188/1687129
title: Materials Data on Li3Fe2(CuO4)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: 10.17188/1687130
title: Materials Data on Li5V5Cr2O12 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: 10.17188/1687131
title: Materials Data on Al2(CuS2)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: 10.17188/1687132
title: Materials Data on Na3VSiCO7 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: 10.5281/zenodo.4486187
title: Azotea Dataset

description: Latest monthly AZOTEA reduced CSV files
DOI: 10.17188/1687133
title: Materials Data on Li3V4(OF3)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: 10.17188/1687134
title: Materials Data on SmDyNi2 by Materials Project

description: DySmNi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–2.98 Å. Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Dy, four equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy, three equivalent Sm, and two equivalent Ni atoms.
DOI: 10.17188/1687135
title: Materials Data on Na2VO3 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: 10.25919/3gey-r113
title: Parkes observations for project P1038 semester 2020OCTS_09

description: PSR~J1759-2402 is one of a small handful of pulsars which are in orbit about high mass stars. Its orbital period is 8.3 years and the orbit is highly eccentric with periastron expected in 2021 March. Although discovered at Parkes, the Lovell telescope has been monitoring the pulsar over many years. However, it’s restricted bandwidth, maintenance schedule and poorer polarization capability make it unsuitable to follow the pulsar as it enters and leaves the eclipse by the companion. In contrast, the UWL on Parkes with its wide- band and excellent polarization characteristics means that we can determine scattering, polarization, dispersion measure and rotation measure changes as the pulsar enters its companion wind. We request a continuation of our weekly observations of the pulsar to track its progress around the orbit.
DOI: 10.17188/1687137
title: Materials Data on CaNd2(CuO2)4 by Materials Project

description: CaNd2(CuO2)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.88 Å) Ca–O bond lengths. Nd3+ is bonded to six O2- atoms to form distorted edge-sharing NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Nd3+, and two Cu2+ atoms.
DOI: 10.17188/1687138
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of sixteen dimethylsilane molecules, four silicon molecules, and eight trimethylsilyl radical molecules.
DOI: 10.17188/1687139
title: Materials Data on Li5Co3(SbO5)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: 10.17188/1687140
title: Materials Data on Co2Ir(NCl)10 by Materials Project

description: IrCl6(CoN3Cl)2(N2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two chlorine molecules, four nitrogen molecules, four CoN3Cl clusters, and two IrCl6 clusters. In each CoN3Cl cluster, Co2+ is bonded in a distorted trigonal non-coplanar geometry to three N+0.20+ atoms. There is one shorter (1.60 Å) and two longer (1.78 Å) Co–N bond length. There are two inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a distorted water-like geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.20+ atoms. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.30–2.33 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1687141
title: Materials Data on Li6CoOF6 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: 10.17188/1687142
title: Materials Data on Li4FeS3 by Materials Project

description: Li4FeS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.61 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.50 Å. Fe2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe pentagonal pyramids. In the second S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe pentagonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom.
DOI: 10.17188/1687143
title: Materials Data on LuHO2 by Materials Project

description: LuO(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Lu–O bond distances ranging from 2.16–2.34 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OLu3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom.
DOI: 10.17188/1687144
title: Materials Data on RbTlF4 by Materials Project

description: RbTlF4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.24 Å. Tl3+ is bonded to six F1- atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Tl–F bond distances ranging from 2.09–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Tl3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Tl3+ atom.
DOI: 10.17188/1687145
title: Materials Data on MgCd5 by Materials Project

description: MgCd5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with eighteen CdMg2Cd10 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg2Cd10 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.20 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.22 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg2Cd10 cuboctahedra, faces with five equivalent MgMg2Cd10 cuboctahedra, and faces with fifteen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.09–3.20 Å. In the third Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.17–3.21 Å. In the fourth Cd site, Cd is bonded to one Mg and eleven Cd atoms to form distorted CdMgCd11 cuboctahedra that share corners with eighteen CdMg2Cd10 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg2Cd10 cuboctahedra, faces with four equivalent MgMg2Cd10 cuboctahedra, and faces with sixteen CdMg2Cd10 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.20 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to two equivalent Mg and ten Cd atoms to form distorted CdMg2Cd10 cuboctahedra that share corners with six equivalent MgMg2Cd10 cuboctahedra, corners with twelve CdMg2Cd10 cuboctahedra, edges with three equivalent MgMg2Cd10 cuboctahedra, edges with fifteen CdMg2Cd10 cuboctahedra, faces with three equivalent MgMg2Cd10 cuboctahedra, and faces with seventeen CdMg2Cd10 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1687146
title: Materials Data on CsSm2Cl7 by Materials Project

description: CsSm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.89 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.77–2.85 Å. In the second Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are two shorter (2.76 Å) and five longer (2.79 Å) Sm–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Sm3+ atoms.
DOI: 10.17188/1687147
title: Materials Data on K2NdH4N5O17 by Materials Project

description: K2NdN5H4O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.40 Å. Nd3+ is bonded in a distorted cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.61–2.70 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Nd3+, and two H1+ atoms.
DOI: 10.17188/1687148
title: Materials Data on YbCO4 by Materials Project

description: YbCO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Yb is bonded to eight O atoms to form a mixture of distorted corner and edge-sharing YbO8 hexagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.32–2.52 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Yb and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Yb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Yb and one C atom.