cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208140
title: Materials Data on Al2(SO4)3 by Materials Project

description: Al2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.89 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one S6+ atom.
DOI: 10.17188/1208141
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.79 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.79 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. All Nb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1208142
title: Materials Data on RhPb by Materials Project

description: RhPb crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to four equivalent Rh and six Pb atoms. All Rh–Rh bond lengths are 2.89 Å. There are four shorter (2.81 Å) and two longer (2.89 Å) Rh–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Rh atoms. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Rh atoms.
DOI: 10.17188/1208143
title: Materials Data on LaTaO4 by Materials Project

description: LaTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLa3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1208144
title: Materials Data on La2Ti2O7 by Materials Project

description: La2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.27 Å) and six longer (2.62 Å) La–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1208145
title: Materials Data on Ta2Pt3Se8 by Materials Project

description: Ta2Pt3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PtSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.66 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five Se2- atoms to form PtSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PtSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.68 Å) Pt–Se bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom.
DOI: 10.17188/1208146
title: Materials Data on Li4SeO5 by Materials Project

description: Li4SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one SeO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two equivalent SeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent SeO5 trigonal bipyramids, corners with five LiO5 trigonal bipyramids, an edgeedge with one SeO5 trigonal bipyramid, and edges with five LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight LiO5 trigonal bipyramids and edges with six LiO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids.
DOI: 10.17188/1208147
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms.
DOI: 10.17188/1208148
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom.
DOI: 10.17188/1208149
title: Materials Data on CaAu2 by Materials Project

description: CaAu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.22–3.48 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.74–3.02 Å.
DOI: 10.17188/1208150
title: Materials Data on Ag3AsS3 by Materials Project

description: Ag3AsS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. There are two shorter (2.46 Å) and one longer (2.79 Å) Ag–S bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. S2- is bonded to three equivalent Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As trigonal pyramids.
DOI: 10.17188/1208151
title: Materials Data on Ce(SiIr)2 by Materials Project

description: CeIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ce–Ir bond lengths are 3.26 Å. All Ce–Si bond lengths are 3.15 Å. Ir is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1208152
title: Materials Data on TbAlO3 by Materials Project

description: TbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.62 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Al3+ atoms to form distorted corner-sharing OTb2Al2 tetrahedra.
DOI: 10.17188/1208153
title: Materials Data on NdTe2Se by Materials Project

description: NdSeTe2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdSeTe2 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 5-coordinate geometry to four Te1- and five equivalent Se1- atoms. All Nd–Te bond lengths are 3.42 Å. There are one shorter (3.01 Å) and four longer (3.12 Å) Nd–Se bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.04 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. Se1- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd5 square pyramids.
DOI: 10.17188/1208155
title: Materials Data on Pr(SiNi)2 by Materials Project

description: PrNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.14 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1208156
title: Materials Data on Ca(CuGe)2 by Materials Project

description: Ca(CuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Ca–Cu bond lengths are 3.30 Å. All Ca–Ge bond lengths are 3.19 Å. Cu is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Cu–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1208157
title: Materials Data on Hg3AsO4 by Materials Project

description: Hg3AsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3AsO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.76 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.77 Å. As2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one As2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As2+ atom.
DOI: 10.17188/1208158
title: Materials Data on Sr3(GaO3)2 by Materials Project

description: Sr3Ga2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.50 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Sr–O bond lengths are 2.54 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent GaO4 tetrahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.19 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two SrO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ga3+ atom.
DOI: 10.17188/1208159
title: Materials Data on Y3AlC by Materials Project

description: Y3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Y–Al bond lengths are 3.46 Å. Both Y–C bond lengths are 2.45 Å. Al is bonded to twelve equivalent Y atoms to form AlY12 cuboctahedra that share corners with twelve equivalent AlY12 cuboctahedra, faces with six equivalent AlY12 cuboctahedra, and faces with eight equivalent CY6 octahedra. C is bonded to six equivalent Y atoms to form CY6 octahedra that share corners with six equivalent CY6 octahedra and faces with eight equivalent AlY12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208160
title: Materials Data on Tl2SeO4 by Materials Project

description: Tl2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.24 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Tl1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one Se6+ atom.
DOI: 10.17188/1208161
title: Materials Data on NdCo2 by Materials Project

description: NdCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Nd–Co bond lengths are 3.02 Å. Co is bonded to six equivalent Nd and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoNd6Co6 cuboctahedra. All Co–Co bond lengths are 2.57 Å.