cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189747
title: Materials Data on Li3Pr2(BO3)3 by Materials Project

description: Li3Pr2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.78 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Pr3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Pr3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Pr3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Pr3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Pr3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Pr3+, and one B3+ atom.
DOI: 10.17188/1189748
title: Materials Data on NaNdSiO4 by Materials Project

description: NaNdSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.09 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.64 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.57 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.65 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Nd3+, and one Si4+ atom.
DOI: 10.17188/1189749
title: Materials Data on Gd2Si2O7 by Materials Project

description: Gd2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three equivalent GdO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two Si4+ atoms.
DOI: 10.17188/1189750
title: Materials Data on LiC by Materials Project

description: LiC crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded in a 2-coordinate geometry to six equivalent C atoms. There are two shorter (2.21 Å) and four longer (2.38 Å) Li–C bond lengths. C is bonded in a 7-coordinate geometry to six equivalent Li and one C atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1189751
title: Materials Data on SnS by Materials Project

description: SnS crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnS sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.61 Å) and two longer (2.93 Å) Sn–S bond lengths. S2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sn2+ atoms.
DOI: 10.17188/1189752
title: Materials Data on BaNaNd(SiO3)3 by Materials Project

description: NaBaNd(SiO3)3 is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.42 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 equivalent NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Si4+ atom.
DOI: 10.17188/1189754
title: Materials Data on K2NaCuF6 by Materials Project

description: K2NaCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CuF6 octahedra. All K–F bond lengths are 2.96 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Cu3+ atom.
DOI: 10.17188/1189755
title: Materials Data on K2NaTlF6 by Materials Project

description: K2NaTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.14 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1189756
title: Materials Data on K2NaYF6 by Materials Project

description: K2NaYF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent YF6 octahedra. All K–F bond lengths are 3.15 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.28 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.18 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Y3+ atom.
DOI: 10.17188/1189757
title: Materials Data on Zn3Ru by Materials Project

description: RuZn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, corners with eight equivalent RuZn12 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are a spread of Ru–Zn bond distances ranging from 2.63–2.81 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form distorted ZnZn8Ru4 cuboctahedra that share corners with four equivalent RuZn12 cuboctahedra, corners with eight equivalent ZnZn8Ru4 cuboctahedra, edges with four equivalent RuZn12 cuboctahedra, edges with twelve ZnZn8Ru4 cuboctahedra, faces with five equivalent RuZn12 cuboctahedra, and faces with nine ZnZn8Ru4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.76 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to four equivalent Ru and four equivalent Zn atoms. In the third Zn site, Zn is bonded to four equivalent Ru and eight Zn atoms to form ZnZn8Ru4 cuboctahedra that share corners with four equivalent ZnZn8Ru4 cuboctahedra, edges with eight equivalent RuZn12 cuboctahedra, edges with eight equivalent ZnZn8Ru4 cuboctahedra, faces with four equivalent RuZn12 cuboctahedra, and faces with twelve ZnZn8Ru4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å.
DOI: 10.17188/1189758
title: Materials Data on Cs2NaTlF6 by Materials Project

description: Cs2NaTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.25 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.38 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Tl3+ atom.
DOI: 10.17188/1189759
title: Materials Data on Tl2Pt2O7 by Materials Project

description: Tl2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt6+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–O bond lengths are 2.02 Å. Tl1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.50 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt6+ and two equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing OTl2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tl1+ atoms to form OTl4 tetrahedra that share corners with sixteen OTl4 tetrahedra and edges with six equivalent OTl2Pt2 tetrahedra.
DOI: 10.17188/1189760
title: Materials Data on Nb2Hg2O7 by Materials Project

description: Nb2Hg2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent NbO6 octahedra. There are two shorter (2.31 Å) and six longer (2.73 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1189761
title: Materials Data on Na2TiZn2SiO7 by Materials Project

description: Na2TiZn2SiO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with seven ZnO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Na1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONa2ZnSi tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, one Ti4+, one Zn2+, and one Si4+ atom to form distorted ONaTiZnSi trigonal pyramids that share corners with three equivalent ONa2ZnSi tetrahedra and a cornercorner with one ONaTiZn2 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Na1+, one Ti4+, and two equivalent Zn2+ atoms to form distorted ONaTiZn2 trigonal pyramids that share a cornercorner with one ONa2ZnSi tetrahedra and corners with three ONaTiZnSi trigonal pyramids.
DOI: 10.17188/1189762
title: Materials Data on Ba2MgUO6 by Materials Project

description: Ba2MgUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.00 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mg2+, and one U6+ atom.
DOI: 10.17188/1189763
title: Materials Data on Rb2NaErF6 by Materials Project

description: Rb2NaErF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ErF6 octahedra. All Rb–F bond lengths are 3.17 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ErF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Er3+ is bonded to six equivalent F1- atoms to form ErF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Er3+ atom.