cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672591
title: Materials Data on Tb(SiNi5)2 by Materials Project

description: TbNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.13 Å. Both Tb–Si bond lengths are 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.79 Å. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.34 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to one Tb and nine Ni atoms. The Ni–Ni bond length is 2.44 Å. Si is bonded in a 10-coordinate geometry to one Tb, eight Ni, and one Si atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1672592
title: Materials Data on BaSr3Pd2(OF)4 by Materials Project

description: BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Ba–O bond lengths are 2.90 Å. All Ba–F bond lengths are 2.66 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.72 Å. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.73 Å. All Sr–F bond lengths are 2.52 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–F bond lengths are 2.55 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.08 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Pd2+ atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent OBa2Sr2Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OBa2Sr2Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OBa2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Pd2+ atoms to form distorted OSr4Pd2 octahedra that share corners with two equivalent OSr4Pd2 octahedra, corners with twelve FBa2Sr2 tetrahedra, edges with two equivalent OSr4Pd2 octahedra, edges with two FBa2Sr2 tetrahedra, and faces with four equivalent OSr4Pd2 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form FBa2Sr2 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FBa2Sr2 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FBa2Sr2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–68°. In the second F1- site, F1- is bonded to four Sr2+ atoms to form FSr4 tetrahedra that share corners with twelve OBa2Sr2Pd2 octahedra, corners with four equivalent FSr4 tetrahedra, edges with two OBa2Sr2Pd2 octahedra, and edges with four equivalent FSr4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–68°.
DOI: 10.17188/1672593
title: Materials Data on Fe6ClO12 by Materials Project

description: (FeO2)12Cl2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two chlorine molecules and one FeO2 framework. In the FeO2 framework, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1672595
title: Materials Data on Li4Si2O7 by Materials Project

description: Li4Si2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Li and one Si atom.
DOI: 10.17188/1672597
title: Materials Data on PrSiRu2C by Materials Project

description: PrRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.11 Å) and two longer (3.17 Å) Pr–Si bond lengths. All Pr–C bond lengths are 2.74 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted corner and edge-sharing RuSi3C tetrahedra. There are two shorter (2.52 Å) and one longer (2.54 Å) Ru–Si bond lengths. The Ru–C bond length is 1.89 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Pr3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Pr3+ and two equivalent Ru+2.50+ atoms to form a mixture of corner and edge-sharing CPr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1672598
title: Materials Data on AcEuZn2 by Materials Project

description: AcEuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ac–Zn bond lengths are 3.35 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.35 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Eu atoms.
DOI: 10.17188/1672599
title: Materials Data on Ba5Cr3O13 by Materials Project

description: Ba5Cr3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.42–3.01 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.97 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ba2+ atoms.
DOI: 10.17188/1672600
title: Materials Data on Mg16MnAl12 by Materials Project

description: Mg16MnAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.15 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Mn, and six equivalent Al atoms. The Mg–Mn bond length is 3.00 Å. All Mg–Al bond lengths are 3.00 Å. Mn is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mn–Al bond lengths are 3.14 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Mn, and three equivalent Al atoms. There are one shorter (2.64 Å) and two longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1672601
title: Materials Data on PrEr3Mn8 by Materials Project

description: Er3PrMn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Pr, and twelve Mn atoms. The Er–Er bond length is 3.20 Å. There are one shorter (3.22 Å) and two longer (3.29 Å) Er–Pr bond lengths. There are a spread of Er–Mn bond distances ranging from 3.09–3.18 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are one shorter (3.23 Å) and two longer (3.25 Å) Er–Er bond lengths. There are a spread of Er–Mn bond distances ranging from 2.99–3.14 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Pr, and twelve Mn atoms. The Er–Pr bond length is 3.25 Å. There are a spread of Er–Mn bond distances ranging from 2.96–3.14 Å. Pr is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 3.09–3.16 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Er, three equivalent Pr, and six Mn atoms to form MnPr3Er3Mn6 cuboctahedra that share corners with twelve MnPr2Er4Mn6 cuboctahedra, edges with six equivalent MnPr3Er3Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded to six Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnPr2Er4Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnPr3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.55–2.69 Å. In the third Mn site, Mn is bonded to four Er, two equivalent Pr, and six Mn atoms to form MnPr2Er4Mn6 cuboctahedra that share corners with eighteen MnPr3Er3Mn6 cuboctahedra, edges with six MnPr2Er4Mn6 cuboctahedra, and faces with eighteen MnPr3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.61–2.75 Å. In the fourth Mn site, Mn is bonded to four Er, two equivalent Pr, and six Mn atoms to form MnPr2Er4Mn6 cuboctahedra that share corners with eighteen MnPr3Er3Mn6 cuboctahedra, edges with six MnPr2Er4Mn6 cuboctahedra, and faces with eighteen MnPr3Er3Mn6 cuboctahedra. In the fifth Mn site, Mn is bonded to five Er, one Pr, and six Mn atoms to form MnPrEr5Mn6 cuboctahedra that share corners with eighteen MnPr3Er3Mn6 cuboctahedra, edges with six MnPr2Er4Mn6 cuboctahedra, and faces with eighteen MnPr3Er3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.62–2.75 Å. In the sixth Mn site, Mn is bonded to five Er, one Pr, and six Mn atoms to form MnPrEr5Mn6 cuboctahedra that share corners with eighteen MnPr3Er3Mn6 cuboctahedra, edges with six MnPr2Er4Mn6 cuboctahedra, and faces with eighteen MnPr3Er3Mn6 cuboctahedra.
DOI: 10.17188/1672602
title: Materials Data on SbN 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: 10.17188/1672603
title: Materials Data on VCN2 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: 10.17188/1672604
title: Materials Data on Cs2CdFe(CN)6 by Materials Project

description: FeCs2Cd(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Cd(CN)6 framework. In the Cs2Cd(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent CdN6 octahedra. All Cs–N bond lengths are 3.83 Å. Cd2+ is bonded to six equivalent N3- atoms to form CdN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Cd–N bond lengths are 2.33 Å. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Cd2+, and one C+1.83+ atom.
DOI: 10.17188/1672605
title: Materials Data on Li2Sm(NO3)5 by Materials Project

description: Li2Sm(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.60–2.65 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.57–2.73 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third 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 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sm3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Sm3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.
DOI: 10.17188/1672606
title: Materials Data on K5(TmI4)3 by Materials Project

description: K5(TmI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six equivalent I atoms to form distorted KI6 pentagonal pyramids that share corners with six equivalent TmI6 octahedra and faces with two equivalent KI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 71°. All K–I bond lengths are 3.65 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.55–3.74 Å. Tm is bonded to six I atoms to form TmI6 octahedra that share corners with four equivalent KI6 pentagonal pyramids and edges with two equivalent TmI6 octahedra. There are four shorter (3.05 Å) and two longer (3.09 Å) Tm–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent K and two equivalent Tm atoms. In the second I site, I is bonded in a 3-coordinate geometry to one K and two equivalent Tm atoms. In the third I site, I is bonded to four K and one Tm atom to form a mixture of distorted corner and edge-sharing IK4Tm trigonal bipyramids.
DOI: 10.17188/1672607
title: Materials Data on Ce(N4O9)2 by Materials Project

description: Ce(NO3)6N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Ce(NO3)6 clusters. In each Ce(NO3)6 cluster, Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.57–2.62 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ 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 second N4+ site, N4+ 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 N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom.
DOI: 10.17188/1672609
title: Materials Data on Yb2O3 by Materials Project

description: Yb2O3 is Corundum-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (2.30 Å) and three longer (2.31 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Yb–O bond distances ranging from 2.27–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra.