cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692528
title: Materials Data on V32N3 by Materials Project

description: V32N3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are sixteen inequivalent V sites. In the first V site, V is bonded in an L-shaped geometry to four V and two equivalent N atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) V–V bond lengths. Both V–N bond lengths are 2.04 Å. In the second V site, V is bonded in a 8-coordinate geometry to fourteen V atoms. There are a spread of V–V bond distances ranging from 2.59–3.05 Å. In the third V site, V is bonded in an L-shaped geometry to four V and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) V–V bond lengths. Both V–N bond lengths are 2.05 Å. In the fourth V site, V is bonded in an L-shaped geometry to four V and two equivalent N atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) V–V bond lengths. Both V–N bond lengths are 2.04 Å. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are two shorter (2.48 Å) and four longer (2.58 Å) V–V bond lengths. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to nine V atoms. There are a spread of V–V bond distances ranging from 2.51–2.67 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are four shorter (2.53 Å) and two longer (2.61 Å) V–V bond lengths. In the eighth V site, V is bonded in a 8-coordinate geometry to eight V atoms. There are a spread of V–V bond distances ranging from 2.48–2.65 Å. In the ninth V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. Both V–V bond lengths are 2.51 Å. In the tenth V site, V is bonded in a distorted body-centered cubic geometry to nine V atoms. Both V–V bond lengths are 2.58 Å. In the eleventh V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. Both V–V bond lengths are 2.51 Å. In the twelfth V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. Both V–V bond lengths are 2.51 Å. In the thirteenth V site, V is bonded in a single-bond geometry to five V and one N atom. The V–N bond length is 1.93 Å. In the fourteenth V site, V is bonded in a single-bond geometry to four V and one N atom. The V–N bond length is 1.94 Å. In the fifteenth V site, V is bonded in a single-bond geometry to four V and one N atom. The V–N bond length is 1.94 Å. In the sixteenth V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are two inequivalent N sites. In the first N site, N is bonded to six V atoms to form edge-sharing NV6 octahedra. In the second N site, N is bonded to six V atoms to form edge-sharing NV6 octahedra.
DOI: 10.17188/1692529
title: Materials Data on Li5Co3(SbO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692530
title: Materials Data on ErMg5 by Materials Project

description: Mg5Er crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Er bond lengths are 3.27 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. Both Mg–Er bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to eleven Mg and one Er atom to form distorted MgErMg11 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with five MgEr2Mg10 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Er bond length is 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with eight MgErMg11 cuboctahedra, faces with three equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with two equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with five equivalent ErEr2Mg10 cuboctahedra, and faces with eight MgErMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. There are two shorter (3.35 Å) and one longer (3.40 Å) Mg–Er bond lengths. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with twelve MgErMg11 cuboctahedra. Both Er–Er bond lengths are 3.25 Å.
DOI: 10.17188/1692531
title: Materials Data on Zn(FeO2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692532
title: Materials Data on MnNb2Cr by Materials Project

description: Nb2CrMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2CrMn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Cr and one Mn atom. The Nb–Cr bond length is 2.58 Å. The Nb–Mn bond length is 2.28 Å. Cr is bonded in a linear geometry to two equivalent Nb atoms. Mn is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1692533
title: Materials Data on LiAlNiO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692534
title: Materials Data on K2RbAuCl6 by Materials Project

description: RbK2AuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.06 Å. K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.95 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Rb1+, four equivalent K1+, and one Au3+ atom.
DOI: 10.17188/1692535
title: Materials Data on CeCo4Cu by Materials Project

description: CeCo4Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to fifteen Co and three equivalent Cu atoms. There are a spread of Ce–Co bond distances ranging from 2.84–3.19 Å. There are two shorter (2.84 Å) and one longer (2.85 Å) Ce–Cu bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ce, six Co, and three equivalent Cu atoms to form distorted CoCe3Co6Cu3 cuboctahedra that share corners with nine equivalent CuCe3Co9 cuboctahedra, corners with twelve CoCe4Co6Cu2 cuboctahedra, edges with six equivalent CoCe3Co6Cu3 cuboctahedra, faces with three equivalent CuCe3Co9 cuboctahedra, and faces with twenty CoCe3Co6Cu3 cuboctahedra. All Co–Co bond lengths are 2.47 Å. There are two shorter (2.84 Å) and one longer (2.85 Å) Co–Cu bond lengths. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Cu atoms to form CoCe4Co6Cu2 cuboctahedra that share corners with four equivalent CuCe3Co9 cuboctahedra, corners with twenty CoCe3Co6Cu3 cuboctahedra, edges with ten CoCe4Co6Cu2 cuboctahedra, faces with six equivalent CuCe3Co9 cuboctahedra, and faces with sixteen CoCe3Co6Cu3 cuboctahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.47 Å. In the third Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Cu atoms to form CoCe4Co6Cu2 cuboctahedra that share corners with four equivalent CuCe3Co9 cuboctahedra, corners with twenty CoCe4Co6Cu2 cuboctahedra, edges with ten CoCe4Co6Cu2 cuboctahedra, faces with six equivalent CuCe3Co9 cuboctahedra, and faces with sixteen CoCe3Co6Cu3 cuboctahedra. Both Co–Cu bond lengths are 2.48 Å. Cu is bonded to three equivalent Ce and nine Co atoms to form distorted CuCe3Co9 cuboctahedra that share corners with twenty-one CoCe3Co6Cu3 cuboctahedra, edges with six equivalent CuCe3Co9 cuboctahedra, faces with two equivalent CuCe3Co9 cuboctahedra, and faces with twenty-one CoCe3Co6Cu3 cuboctahedra.
DOI: 10.17188/1692536
title: Materials Data on K2TlSbBr6 by Materials Project

description: (K)2TlSbBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlSbBr6 framework. In the TlSbBr6 framework, Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent SbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a linear geometry to one Tl1+ and one Sb3+ atom.
DOI: 10.17188/1692537
title: Materials Data on Mg(InSe2)2 by Materials Project

description: Mg(InSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.74–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.71–2.92 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of In–Se bond distances ranging from 2.76–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing SeMg3In2 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMg3In2 square pyramids and edges with five SeMg2In3 square pyramids.
DOI: 10.17188/1692538
title: Materials Data on K2MoAuF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692539
title: Materials Data on Li2Mn2CoO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692540
title: Materials Data on GdZnGe by Materials Project

description: GdZnGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of face and edge-sharing GdZn6Ge6 cuboctahedra. All Gd–Zn bond lengths are 3.21 Å. All Gd–Ge bond lengths are 3.21 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.45 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Zn atoms.
DOI: 10.17188/1692541
title: Materials Data on Li3Ni2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692542
title: Materials Data on LaSiPt3 by Materials Project

description: LaPt3Si crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La2+ is bonded to twelve Pt2- atoms to form a mixture of distorted corner and face-sharing LaPt12 cuboctahedra. There are a spread of La–Pt bond distances ranging from 3.02–3.52 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted bent 120 degrees geometry to four equivalent La2+ and two equivalent Si4+ atoms. Both Pt–Si bond lengths are 2.41 Å. In the second Pt2- site, Pt2- is bonded in a 1-coordinate geometry to four equivalent La2+ and one Si4+ atom. The Pt–Si bond length is 2.33 Å. Si4+ is bonded in a 5-coordinate geometry to five Pt2- atoms.
DOI: 10.17188/1692543
title: Materials Data on Ta2MnV3 by Materials Project

description: Ta2V3Mn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent V, and three equivalent Mn atoms. There are one shorter (3.02 Å) and three longer (3.07 Å) Ta–Ta bond lengths. There are three shorter (2.90 Å) and six longer (2.93 Å) Ta–V bond lengths. All Ta–Mn bond lengths are 2.95 Å. V is bonded to six equivalent Ta, four equivalent V, and two equivalent Mn atoms to form VTa6Mn2V4 cuboctahedra that share corners with four equivalent MnTa6V6 cuboctahedra, corners with fourteen equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent VTa6Mn2V4 cuboctahedra, faces with six equivalent MnTa6V6 cuboctahedra, and faces with twelve equivalent VTa6Mn2V4 cuboctahedra. All V–V bond lengths are 2.52 Å. Both V–Mn bond lengths are 2.48 Å. Mn is bonded to six equivalent Ta and six equivalent V atoms to form distorted MnTa6V6 cuboctahedra that share corners with six equivalent MnTa6V6 cuboctahedra, corners with twelve equivalent VTa6Mn2V4 cuboctahedra, edges with six equivalent MnTa6V6 cuboctahedra, and faces with eighteen equivalent VTa6Mn2V4 cuboctahedra.
DOI: 10.17188/1692544
title: Materials Data on Li2MnVP2(HO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692545
title: Materials Data on Li2NiO2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692546
title: Materials Data on Ce3CrS6 by Materials Project

description: Ce3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.16 Å. In the third Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent CeS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ce–S bond distances ranging from 2.77–2.91 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent CeS7 pentagonal bipyramids. There are two shorter (2.43 Å) and four longer (2.50 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CeS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.33 Å) and four longer (2.54 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Cr3+ atoms to form distorted SCe3Cr2 trigonal bipyramids that share corners with eight SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, edges with five SCe3Cr2 trigonal bipyramids, and edges with two equivalent SCe3Cr trigonal pyramids. In the third S2- site, S2- is bonded to three Ce3+ and one Cr3+ atom to form distorted SCe3Cr trigonal pyramids that share corners with six SCe3Cr2 trigonal bipyramids, corners with three equivalent SCe3Cr trigonal pyramids, edges with two equivalent SCe3Cr2 trigonal bipyramids, and a faceface with one SCe5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Ce3+ atoms to form distorted SCe5 trigonal bipyramids that share corners with eight SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, edges with four SCe3Cr2 trigonal bipyramids, and a faceface with one SCe3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Ce3+ and one Cr3+ atom to form distorted SCe4Cr trigonal bipyramids that share corners with seven SCe3Cr2 trigonal bipyramids, corners with two equivalent SCe3Cr trigonal pyramids, and edges with four SCe3Cr2 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1692547
title: Materials Data on Mn3Sb5(IO3)3 by Materials Project

description: Mn3Sb5(O3I)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn3Sb5(O3I)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to three O2- and two I1- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. There are one shorter (2.90 Å) and one longer (3.04 Å) Mn–I bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.12–2.68 Å. The Mn–I bond length is 3.21 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Mn–O bond distances ranging from 2.09–2.45 Å. The Mn–I bond length is 3.08 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.11 Å. The Sb–I bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.69 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+ and three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the seventh O2- site, O2- is bonded to three Mn2+ and one Sb3+ atom to form a mixture of edge and corner-sharing OMn3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two Sb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Mn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and one Sb3+ atom.
DOI: 10.17188/1692548
title: Materials Data on Li3CrH12(CO3)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692549
title: Materials Data on CsPdO3 by Materials Project

description: CsPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Cs–O bond lengths are 2.97 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 CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.10 Å. O is bonded to four equivalent Cs and two equivalent Pd atoms to form a mixture of distorted edge, corner, and face-sharing OCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.