cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722228
title: Materials Data on Cr(FeSe2)2 by Materials Project

description: Cr(FeSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent CrSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent CrSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, a faceface with one CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Se bond distances ranging from 2.44–2.55 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent CrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–Se bond distances ranging from 2.44–2.60 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cr3+ and four Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Fe+2.50+ atoms.
DOI: 10.17188/1722230
title: Materials Data on PtBr3N2 by Materials Project

description: Pt(NBr)2Pt(NBr2)2 is Protactinium structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two Pt(NBr)2 clusters and two Pt(NBr2)2 clusters. In each Pt(NBr)2 cluster, Pt5+ is bonded in a rectangular see-saw-like geometry to two equivalent N1- and two equivalent Br1- atoms. Both Pt–N bond lengths are 1.79 Å. Both Pt–Br bond lengths are 2.49 Å. N1- is bonded in a single-bond geometry to one Pt5+ atom. Br1- is bonded in a single-bond geometry to one Pt5+ atom. In each Pt(NBr2)2 cluster, Pt5+ is bonded in an octahedral geometry to two equivalent N1- and four Br1- atoms. Both Pt–N bond lengths are 2.03 Å. All Pt–Br bond lengths are 2.47 Å. N1- is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom.
DOI: 10.17188/1722231
title: Materials Data on RbSbWO6 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: 10.17188/1722232
title: Materials Data on CoH4SeO5 by Materials Project

description: CoH4SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.23 Å. There are four 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Co2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Se4+ atom.
DOI: 10.17188/1722233
title: Materials Data on Sr7SiN6 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: 10.17188/1722234
title: Materials Data on Sb4(SeS)3 by Materials Project

description: Sb4(SeS)3 is Stibnite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sb4(SeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent S2- atoms to form edge-sharing SbSe3S2 square pyramids. There are one shorter (2.62 Å) and two longer (2.98 Å) Sb–Se bond lengths. Both Sb–S bond lengths are 2.71 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–2.99 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four S2- atoms. Both Sb–Se bond lengths are 3.17 Å. There are a spread of Sb–S bond distances ranging from 2.54–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three S2- atoms. There are one shorter (2.69 Å) and two longer (3.28 Å) Sb–Se bond lengths. There are two shorter (2.58 Å) and one longer (3.20 Å) Sb–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.
DOI: 10.17188/1722236
title: Materials Data on KICl4O by Materials Project

description: KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.
DOI: 10.17188/1722237
title: Materials Data on CoAgO3 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: 10.17188/1722240
title: Materials Data on SrLa(FeO3)2 by Materials Project

description: SrLa(FeO3)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.00 Å. La is bonded in a 12-coordinate geometry to nine O atoms. There are three shorter (2.47 Å) and six longer (2.78 Å) La–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–19°. There is three shorter (1.98 Å) and three longer (1.99 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two equivalent Fe atoms.
DOI: 10.17188/1722241
title: Materials Data on LuBr3O8 by Materials Project

description: LuO8Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuO8Br3 sheet oriented in the (1, 0, 0) direction. Lu is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.11–2.84 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Lu, one O, and one Br atom. The O–O bond length is 1.31 Å. The O–Br bond length is 2.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.73 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.76 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Lu and one Br atom. The O–Br bond length is 1.82 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.74 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Lu and one Br atom. The O–Br bond length is 1.79 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to three O atoms. In the second Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the third Br site, Br is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1722242
title: Materials Data on Ca2Mg5(SiO3)8 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: 10.17188/1722243
title: Materials Data on TbCo3 by Materials Project

description: TbCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.10 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Tb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Tb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoTb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Tb and six equivalent Co atoms to form CoTb6Co6 cuboctahedra that share corners with twelve equivalent CoTb5Co7 cuboctahedra, edges with six equivalent CoTb6Co6 cuboctahedra, and faces with eighteen equivalent CoTb5Co7 cuboctahedra.
DOI: 10.17188/1722244
title: Materials Data on LaPrC4 by Materials Project

description: PrLaC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.63 Å) and eight longer (2.84 Å) Pr–C bond lengths. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.63 Å) and eight longer (2.84 Å) La–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Pr3+, one La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1722245
title: Materials Data on FeP2HO7 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: 10.17188/1722246
title: Materials Data on Li2VF4 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: 10.17188/1722247
title: Materials Data on Li32Mn3Cr13O48 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: 10.17188/1722248
title: Materials Data on Na2HgMoF6 by Materials Project

description: (Na)2MoHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one MoHgF6 framework. In the MoHgF6 framework, Mo2+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 1.98 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.83 Å. F1- is bonded in a distorted linear geometry to one Mo2+ and one Hg2+ atom.
DOI: 10.17188/1722249
title: Materials Data on HoLuPd2 by Materials Project

description: LuHoPd2 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 eight equivalent Pd atoms. All Lu–Pd bond lengths are 3.00 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 3.00 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.17188/1722250
title: Materials Data on U(AlFe2)4 by Materials Project

description: UFe8Al4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Al atoms. There are eight shorter (3.08 Å) and eight longer (3.24 Å) U–Fe bond lengths. All U–Al bond lengths are 2.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent U, six Fe, and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Al4Fe6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.45 Å) Fe–Fe bond lengths. All Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to two equivalent U, six Fe, and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Al4Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.72 Å. There are two shorter (2.62 Å) and two longer (2.66 Å) Fe–Al bond lengths. Al is bonded in a 10-coordinate geometry to one U, eight Fe, and one Al atom. The Al–Al bond length is 2.59 Å.
DOI: 10.17188/1722251
title: Materials Data on V3(NO4)2 by Materials Project

description: V3O8N2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four ammonia molecules and one V3O8 framework. In the V3O8 framework, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.90 Å. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms.
DOI: 10.17188/1722252
title: Materials Data on NaYbN4 by Materials Project

description: NaYbN4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with two equivalent YbN6 pentagonal pyramids, corners with four equivalent NaN6 pentagonal pyramids, edges with two equivalent YbN6 octahedra, an edgeedge with one NaN6 pentagonal pyramid, and an edgeedge with one YbN6 pentagonal pyramid. There are a spread of Na–N bond distances ranging from 2.44–2.64 Å. In the second Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 pentagonal pyramids that share corners with four equivalent NaN6 octahedra, an edgeedge with one NaN6 octahedra, edges with two equivalent YbN6 octahedra, and edges with two equivalent YbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of Na–N bond distances ranging from 2.48–2.66 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six N1- atoms to form YbN6 octahedra that share edges with two equivalent NaN6 octahedra, edges with two equivalent NaN6 pentagonal pyramids, and edges with two equivalent YbN6 pentagonal pyramids. There are a spread of Yb–N bond distances ranging from 2.31–2.43 Å. In the second Yb3+ site, Yb3+ is bonded to six N1- atoms to form distorted YbN6 pentagonal pyramids that share corners with two equivalent NaN6 octahedra, an edgeedge with one NaN6 octahedra, edges with two equivalent YbN6 octahedra, and edges with two equivalent NaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.36 Å) and four longer (2.43 Å) Yb–N bond lengths. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded to two Na1+ and two Yb3+ atoms to form a mixture of distorted edge and corner-sharing NNa2Yb2 tetrahedra. In the second N1- site, N1- is bonded in a T-shaped geometry to two Na1+ and one Yb3+ atom. In the third N1- site, N1- is bonded in an L-shaped geometry to two Yb3+ atoms. In the fourth N1- site, N1- is bonded in a 3-coordinate geometry to two Na1+ and one Yb3+ atom.
DOI: 10.17188/1722255
title: Materials Data on Er2AgPt by Materials Project

description: Er2PtAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms. All Er–Pt bond lengths are 3.05 Å. All Er–Ag bond lengths are 3.05 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1722256
title: Materials Data on YbNb5Ag2O15 by Materials Project

description: YbNb5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb3+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share faces with two equivalent YbO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.67 Å) Yb–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.62–3.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Nb5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Nb5+ atoms.