cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283011
title: Materials Data on Rb2ZnCl3 by Materials Project

description: Rb2ZnCl3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The Rb–Zn bond length is 3.67 Å. There are a spread of Rb–Cl bond distances ranging from 3.24–3.64 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.16–3.40 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to one Zn and four Cl atoms. The Rb–Zn bond length is 3.62 Å. There are a spread of Rb–Cl bond distances ranging from 3.15–3.56 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.11–3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to two Rb atoms. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.29 Å) and three longer (2.31 Å) Zn–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Rb and one Zn atom. In the third Cl site, Cl is bonded to four Rb atoms to form distorted corner-sharing ClRb4 tetrahedra. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two Rb and one Zn atom. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Rb atoms. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom.
DOI: 10.17188/1283012
title: Materials Data on Dy2Zr2O7 by Materials Project

description: Dy2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.28 Å) and four longer (2.30 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.33 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.58 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with five ODy3Zr tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing ODy3Zr tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen ODy3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Zr4+ atoms to form ODyZr3 tetrahedra that share corners with fourteen ODy2Zr2 tetrahedra and edges with six ODy3Zr tetrahedra.
DOI: 10.17188/1283013
title: Materials Data on In4(SnO4)3 by Materials Project

description: In4Sn3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.71 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.69 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.11–2.61 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.72 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.23 Å. In the third Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn2Sn2 tetrahedra and edges with three OIn3Sn tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to two In3+ and two equivalent Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded to two In3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OIn2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of corner and edge-sharing OIn3Sn tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra. In the twelfth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing OIn3Sn tetrahedra.
DOI: 10.17188/1283017
title: Materials Data on NbBi7O13 by Materials Project

description: NbBi7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.39 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.09 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.28 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.66 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.62 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1283021
title: Materials Data on MgIn2O4 by Materials Project

description: MgIn2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent MgO6 octahedra. There are two shorter (2.18 Å) and four longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two In3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms.
DOI: 10.17188/1283023
title: Materials Data on Na2UF6 by Materials Project

description: Na2UF6 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.45–2.50 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.46–2.50 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.41 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one U4+ atom to form a mixture of edge and corner-sharing FNa3U tetrahedra. In the third F1- site, F1- is bonded to two Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing FNa2U2 tetrahedra.
DOI: 10.17188/1283024
title: Materials Data on NbAg7S6 by Materials Project

description: Ag7NbS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.27–2.37 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and an edgeedge with one NbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.83 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.71 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.14 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb5+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Nb5+ and two Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Nb5+ and four Ag1+ atoms.
DOI: 10.17188/1283026
title: Materials Data on NaNdS2 by Materials Project

description: NaNdS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Na–S bond distances ranging from 2.86–3.15 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nd–S bond distances ranging from 2.83–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SNa3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SNa3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1283027
title: Materials Data on Li3ErCl6 by Materials Project

description: Li3ErCl6 is Ilmenite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, edges with two equivalent ErCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–Cl bond distances ranging from 2.47–2.85 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, an edgeedge with one ErCl6 octahedra, edges with three equivalent LiCl6 octahedra, and faces with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (2.46 Å) and four longer (2.61 Å) Li–Cl bond lengths. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent ErCl6 octahedra, corners with six equivalent LiCl6 octahedra, an edgeedge with one ErCl6 octahedra, and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–Cl bond distances ranging from 2.54–2.75 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Cl1- atoms to form ErCl6 octahedra that share corners with twelve LiCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are three shorter (2.63 Å) and three longer (2.65 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Er–Cl bond lengths are 2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.
DOI: 10.17188/1283028
title: Materials Data on HIO4 by Materials Project

description: HIO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) O–I bond length. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.98 Å) and one longer (2.03 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.78 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1283030
title: Materials Data on Rb4N2O7 by Materials Project

description: Rb4N2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.99 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Rb–O bond distances ranging from 2.89–3.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.39 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.11 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rb1+ atoms to form distorted corner-sharing ORb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to four Rb1+ atoms to form corner-sharing ORb4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom.
DOI: 10.17188/1283031
title: Materials Data on Yb3Ti3O14 by Materials Project

description: Yb3Ti3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.36 Å. In the second Yb site, Yb is bonded to eight O atoms to form YbO8 hexagonal bipyramids that share edges with six TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.65 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.96 Å) and two longer (1.99 Å) Ti–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Yb and two Ti atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the second O site, O is bonded in a distorted L-shaped geometry to one Yb and one Ti atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Yb and one Ti atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and two equivalent Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms.