cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317257
title: Materials Data on CsNa7Ta8O24 by Materials Project

description: CsNa7Ta8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Cs–O bond lengths are 2.91 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent CsO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.85 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent CsO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.83 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Na–O bond lengths are 2.81 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra, a faceface with one CsO12 cuboctahedra, and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.99 Å) and three longer (2.02 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, three Na1+, and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1317258
title: Materials Data on Na8Ta7VO24 by Materials Project

description: Na8Ta7VO24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, a faceface with one VO6 octahedra, and faces with seven TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.82 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. In the third Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Ta5+ atoms.
DOI: 10.17188/1317259
title: Materials Data on Ba(Sb3Ru)4 by Materials Project

description: BaRu4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Sb1- atoms to form BaSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Ba–Sb bond lengths are 3.58 Å. Ru+2.50+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent BaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Ru–Sb bond lengths are 2.66 Å. Sb1- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Ru+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.95 Å) and one longer (3.03 Å) Sb–Sb bond lengths.
DOI: 10.17188/1317260
title: Materials Data on BaC by Materials Project

description: BaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent C2- atoms to form a mixture of edge and corner-sharing BaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–C bond lengths are 3.01 Å. C2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing CBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317261
title: Materials Data on BOs by Materials Project

description: BOs is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os3+ is bonded to six equivalent B3- atoms to form a mixture of distorted corner, edge, and face-sharing OsB6 pentagonal pyramids. All Os–B bond lengths are 2.21 Å. B3- is bonded to six equivalent Os3+ atoms to form a mixture of distorted corner, edge, and face-sharing BOs6 pentagonal pyramids.
DOI: 10.17188/1317262
title: Materials Data on BSb by Materials Project

description: BSb is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. B3+ is bonded to four equivalent Sb3- atoms to form corner-sharing BSb4 tetrahedra. All B–Sb bond lengths are 2.29 Å. Sb3- is bonded to four equivalent B3+ atoms to form corner-sharing SbB4 tetrahedra.
DOI: 10.17188/1317263
title: Materials Data on ZnO by Materials Project

description: ZnO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. In the third Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner, edge, and face-sharing OZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317264
title: Materials Data on Er2FeC4 by Materials Project

description: Er2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.37–2.64 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CEr5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.91 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Er3+, two equivalent Fe2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.
DOI: 10.17188/1317265
title: Materials Data on ErSe2 by Materials Project

description: ErSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Er–Se bond distances ranging from 2.95–3.04 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.86 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SeEr5 trigonal bipyramids.
DOI: 10.17188/1317266
title: Materials Data on Mn2N by Materials Project

description: Mn2N is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mn is bonded in a distorted trigonal planar geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. N is bonded to six equivalent Mn atoms to form a mixture of edge and corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°.
DOI: 10.17188/1317267
title: Materials Data on TlCuCl3 by Materials Project

description: TlCuCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu2+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cu–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CuCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.40–3.48 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317268
title: Materials Data on CaTlF3 by Materials Project

description: CaTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.25 Å) and four longer (2.26 Å) Ca–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.07–3.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317269
title: Materials Data on CaTlCl3 by Materials Project

description: TlCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Cl bond distances ranging from 2.69–2.71 Å. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.71–3.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Ca2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317270
title: Materials Data on TlAgF3 by Materials Project

description: AgTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (2.21 Å) and one longer (2.22 Å) Ag–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent AgF6 octahedra. There are a spread of Tl–F bond distances ranging from 3.08–3.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317271
title: Materials Data on TlGeBr3 by Materials Project

description: TlGeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.78–4.07 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ge–Br bond distances ranging from 2.61–2.97 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1317272
title: Materials Data on TlAgBr3 by Materials Project

description: AgTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent TlBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ag–Br bond lengths. Tl1+ is bonded to twelve Br1- atoms to form TlBr12 cuboctahedra that share corners with twelve equivalent TlBr12 cuboctahedra, faces with six equivalent TlBr12 cuboctahedra, and faces with eight equivalent AgBr6 octahedra. There are a spread of Tl–Br bond distances ranging from 3.74–3.92 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to two equivalent Ag2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317273
title: Materials Data on RbSrCl3 by Materials Project

description: RbSrCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.92–4.14 Å. Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.85 Å) and one longer (2.86 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1317274
title: Materials Data on RbSnCl3 by Materials Project

description: RbSnCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.63–4.08 Å. Sn2+ is bonded to six Cl1- atoms to form corner-sharing SnCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sn–Cl bond distances ranging from 2.73–2.88 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317275
title: Materials Data on RbSnBr3 by Materials Project

description: RbSnBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.83–4.25 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Sn–Br bond distances ranging from 2.91–2.96 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1317276
title: Materials Data on TlFeF3 by Materials Project

description: TlFeF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.16 Å) Fe–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.95–3.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317277
title: Materials Data on TlCoF3 by Materials Project

description: TlCoF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.10 Å) and one longer (2.11 Å) Co–F bond lengths. Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with eight equivalent CoF6 octahedra. There are a spread of Tl–F bond distances ranging from 2.96–2.99 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1317278
title: Materials Data on RbPdCl3 by Materials Project

description: RbPdCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent PdCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.50–3.57 Å. Pd2+ is bonded to six Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Pd–Cl bond lengths are 2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing ClRb4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.