cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314743
title: Materials Data on RbSmO3 by Materials Project

description: RbSmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent SmO6 octahedra. All Rb–O bond lengths are 3.24 Å. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.29 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Sm atoms.
DOI: 10.17188/1314744
title: Materials Data on RbRuO3 by Materials Project

description: RbRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Rb–O bond lengths are 2.81 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.99 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Ru5+ atoms to form a mixture of distorted face, edge, and corner-sharing ORb4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314745
title: Materials Data on RbReO3 by Materials Project

description: RbReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Rb–O bond lengths are 2.82 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Re5+ atoms.
DOI: 10.17188/1314746
title: Materials Data on RbSr3 by Materials Project

description: RbSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Rb–Sr bond lengths are 4.30 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.30 Å. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1314747
title: Materials Data on RbSr3 by Materials Project

description: RbSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Sr atoms to form RbSr12 cuboctahedra that share corners with four equivalent RbSr12 cuboctahedra, corners with eight equivalent SrRb4Sr8 cuboctahedra, edges with eight equivalent RbSr12 cuboctahedra, edges with sixteen equivalent SrRb4Sr8 cuboctahedra, faces with four equivalent RbSr12 cuboctahedra, and faces with fourteen SrRb4Sr8 cuboctahedra. There are four shorter (4.37 Å) and eight longer (4.44 Å) Rb–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Rb and eight Sr atoms to form SrRb4Sr8 cuboctahedra that share corners with twelve equivalent SrRb4Sr8 cuboctahedra, edges with eight equivalent RbSr12 cuboctahedra, edges with sixteen SrRb4Sr8 cuboctahedra, faces with four equivalent RbSr12 cuboctahedra, and faces with fourteen SrRb4Sr8 cuboctahedra. There are four shorter (4.37 Å) and four longer (4.44 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Rb and eight equivalent Sr atoms to form SrRb4Sr8 cuboctahedra that share corners with four equivalent SrRb4Sr8 cuboctahedra, corners with eight equivalent RbSr12 cuboctahedra, edges with twenty-four SrRb4Sr8 cuboctahedra, faces with six equivalent RbSr12 cuboctahedra, and faces with twelve SrRb4Sr8 cuboctahedra.
DOI: 10.17188/1314748
title: Materials Data on RbPtO3 by Materials Project

description: RbPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Rb–O bond lengths are 2.90 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.05 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Pt5+ atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314749
title: Materials Data on RbPr3 by Materials Project

description: RbPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Pr atoms to form RbPr12 cuboctahedra that share corners with four equivalent RbPr12 cuboctahedra, corners with eight equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen equivalent PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and eight longer (3.88 Å) Rb–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Rb and eight Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with twelve equivalent PrRb4Pr8 cuboctahedra, edges with eight equivalent RbPr12 cuboctahedra, edges with sixteen PrRb4Pr8 cuboctahedra, faces with four equivalent RbPr12 cuboctahedra, and faces with fourteen PrRb4Pr8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.88 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Rb and eight equivalent Pr atoms to form PrRb4Pr8 cuboctahedra that share corners with four equivalent PrRb4Pr8 cuboctahedra, corners with eight equivalent RbPr12 cuboctahedra, edges with twenty-four PrRb4Pr8 cuboctahedra, faces with six equivalent RbPr12 cuboctahedra, and faces with twelve PrRb4Pr8 cuboctahedra.
DOI: 10.17188/1314750
title: Materials Data on RbPdO3 by Materials Project

description: RbPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Rb–O bond lengths are 2.92 Å. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.06 Å. O is bonded to four equivalent Rb and two equivalent Pd atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314751
title: Materials Data on Ho3Hg by Materials Project

description: Ho3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Hg atoms to form distorted HoHo8Hg4 cuboctahedra that share corners with twelve equivalent HoHo8Hg4 cuboctahedra, edges with eight equivalent HgHo12 cuboctahedra, edges with sixteen equivalent HoHo8Hg4 cuboctahedra, faces with four equivalent HgHo12 cuboctahedra, and faces with fourteen equivalent HoHo8Hg4 cuboctahedra. All Ho–Ho bond lengths are 3.38 Å. All Ho–Hg bond lengths are 3.38 Å. Hg is bonded to twelve equivalent Ho atoms to form HgHo12 cuboctahedra that share corners with twelve equivalent HgHo12 cuboctahedra, edges with twenty-four equivalent HoHo8Hg4 cuboctahedra, faces with six equivalent HgHo12 cuboctahedra, and faces with twelve equivalent HoHo8Hg4 cuboctahedra.
DOI: 10.17188/1314752
title: Materials Data on RbTi5Se8 by Materials Project

description: RbTi5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.63 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Se bond lengths are 2.60 Å. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–Se bond distances ranging from 2.52–2.73 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 square pyramids.
DOI: 10.17188/1314753
title: Materials Data on Hg by Materials Project

description: Hg is Magnesium structured and crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two Hg ribbons oriented in the (0, 0, 1) direction. Hg is bonded in a distorted bent 120 degrees geometry to two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.40 Å.
DOI: 10.17188/1314754
title: Materials Data on RbNaO3 by Materials Project

description: RbNaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NaO6 octahedra. All Rb–O bond lengths are 3.20 Å. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.26 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Na atoms.
DOI: 10.17188/1314755
title: Materials Data on RbNa2Sb by Materials Project

description: Na2RbSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Na1+ and six equivalent Sb3- atoms. All Rb–Na bond lengths are 3.45 Å. All Rb–Sb bond lengths are 3.98 Å. Na1+ is bonded in a distorted body-centered cubic geometry to four equivalent Rb1+ and four equivalent Sb3- atoms. All Na–Sb bond lengths are 3.45 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Rb1+ and eight equivalent Na1+ atoms.
DOI: 10.17188/1314756
title: Materials Data on RbIrO3 by Materials Project

description: RbIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Rb–O bond lengths are 2.83 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Ir5+ atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314757
title: Materials Data on RbNpO3 by Materials Project

description: RbNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All Rb–O bond lengths are 3.06 Å. Np5+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Np5+ atoms.
DOI: 10.17188/1314758
title: Materials Data on RbLiO3 by Materials Project

description: RbLiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Rb–O bond lengths are 2.96 Å. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.09 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Li atoms.
DOI: 10.17188/1314759
title: Materials Data on RbMoO3 by Materials Project

description: RbMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Rb–O bond lengths are 2.87 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Mo5+ atoms to form a mixture of distorted face, edge, and corner-sharing ORb4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314760
title: Materials Data on RbHoO3 by Materials Project

description: RbHoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent HoO6 octahedra. All Rb–O bond lengths are 3.18 Å. Ho is bonded to six equivalent O atoms to form HoO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.25 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Ho atoms.
DOI: 10.17188/1314761
title: Materials Data on RbNa3 by Materials Project

description: RbNa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Na atoms to form RbNa12 cuboctahedra that share corners with four equivalent RbNa12 cuboctahedra, corners with eight equivalent NaRb4Na8 cuboctahedra, edges with eight equivalent RbNa12 cuboctahedra, faces with four equivalent RbNa12 cuboctahedra, and faces with six equivalent NaRb4Na8 cuboctahedra. There are eight shorter (4.03 Å) and four longer (4.19 Å) Rb–Na bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to four equivalent Rb and four equivalent Na atoms. All Na–Na bond lengths are 4.03 Å. In the second Na site, Na is bonded to four equivalent Rb and eight equivalent Na atoms to form NaRb4Na8 cuboctahedra that share corners with four equivalent NaRb4Na8 cuboctahedra, corners with eight equivalent RbNa12 cuboctahedra, edges with eight equivalent NaRb4Na8 cuboctahedra, faces with four equivalent NaRb4Na8 cuboctahedra, and faces with six equivalent RbNa12 cuboctahedra.
DOI: 10.17188/1314762
title: Materials Data on RbInO3 by Materials Project

description: RbInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Rb–O bond lengths are 3.08 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. O is bonded to four equivalent Rb and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing ORb4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314763
title: Materials Data on Na2NbF6 by Materials Project

description: Na2NbF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent NbF6 octahedra, an edgeedge with one NaF6 octahedra, and an edgeedge with one NbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Na–F bond distances ranging from 2.29–2.41 Å. Nb4+ is bonded to six F1- atoms to form NbF6 octahedra that share corners with eight equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are two shorter (1.97 Å) and four longer (2.04 Å) Nb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Nb4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Nb4+ atom.
DOI: 10.17188/1314764
title: Materials Data on RbGdO3 by Materials Project

description: RbGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent GdO6 octahedra. All Rb–O bond lengths are 3.16 Å. Gd is bonded to six equivalent O atoms to form GdO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.24 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Gd atoms.
DOI: 10.17188/1314765
title: Materials Data on RbF3 by Materials Project

description: RbF3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent F atoms to form a mixture of corner and face-sharing RbF12 cuboctahedra. All Rb–F bond lengths are 2.94 Å. F is bonded in a square co-planar geometry to four equivalent Rb atoms.
DOI: 10.17188/1314766
title: Materials Data on LiSi3 by Materials Project

description: LiSi3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to twelve Si atoms to form a mixture of corner and face-sharing LiSi12 cuboctahedra. There are a spread of Li–Si bond distances ranging from 2.71–2.84 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Li atoms.
DOI: 10.17188/1314767
title: Materials Data on RbFeO3 by Materials Project

description: RbFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Rb–O bond lengths are 2.86 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.02 Å. O is bonded to four equivalent Rb and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314768
title: Materials Data on LiCaO3 by Materials Project

description: LiCaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.89 Å. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ca–O bond lengths are 2.67 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ca atoms.
DOI: 10.17188/1314769
title: Materials Data on KCSN by Materials Project

description: KCNS crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one N3- and four equivalent S2- atoms. The K–N bond length is 2.72 Å. There are a spread of K–S bond distances ranging from 3.23–3.35 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. N3- is bonded in a bent 120 degrees geometry to one K1+ and one C4+ atom. S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.