cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654228
title: Materials Data on Sr2NdTlCu2O7 by Materials Project

description: Sr2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.48 Å) and two longer (2.49 Å) Nd–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.27 Å. Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.44 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 15–17°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Sr2+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1654230
title: Materials Data on Co3Pt by Materials Project

description: Co3Pt is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent PtCo6Pt6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.64 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with eighteen equivalent CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.64 Å. All Co–Pt bond lengths are 2.69 Å. Pt is bonded to six equivalent Co and six equivalent Pt atoms to form PtCo6Pt6 cuboctahedra that share corners with six equivalent PtCo6Pt6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with twelve equivalent CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Pt–Pt bond lengths are 2.64 Å.
DOI: 10.17188/1654231
title: Materials Data on Eu5P3O13 by Materials Project

description: Eu5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.20+ sites. In the first Eu+2.20+ site, Eu+2.20+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.56–2.90 Å. In the second Eu+2.20+ site, Eu+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.25–2.82 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu+2.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Eu+2.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu+2.20+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu+2.20+ and one P5+ atom.
DOI: 10.17188/1654232
title: Materials Data on Mg4Si7 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: 10.17188/1654233
title: Materials Data on NaBiTeO5 by Materials Project

description: NaBiTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with two equivalent TeO6 octahedra, edges with two equivalent NaO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.75 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent NaO7 hexagonal pyramids, corners with two equivalent TeO6 octahedra, and faces with two equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Bi3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Bi3+, and one Te6+ atom.
DOI: 10.17188/1654234
title: Materials Data on Li4FeTe(WO6)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: 10.17188/1654235
title: Materials Data on Cs2LaNb2O7 by Materials Project

description: Cs2LaNb2O7 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.35 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. Nb+4.50+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Nb+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, two equivalent La3+, and two equivalent Nb+4.50+ atoms.
DOI: 10.17188/1654237
title: Materials Data on Li4Cr(WO4)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: 10.17188/1654238
title: Materials Data on DyB4Rh by Materials Project

description: DyRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.64–2.78 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.26–2.43 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent Rh3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.77 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.86 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Rh3+, and three B+1.50- atoms.
DOI: 10.17188/1654239
title: Materials Data on YSc(BO3)2 by Materials Project

description: YSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Y–O bond lengths are 2.32 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1654240
title: Materials Data on U3Ti by Materials Project

description: U3Ti crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent Ti atoms to form distorted UU8Ti4 cuboctahedra that share corners with four equivalent TiU12 cuboctahedra, corners with fourteen equivalent UU8Ti4 cuboctahedra, edges with six equivalent TiU12 cuboctahedra, edges with twelve equivalent UU8Ti4 cuboctahedra, faces with four equivalent TiU12 cuboctahedra, and faces with sixteen equivalent UU8Ti4 cuboctahedra. There are a spread of U–U bond distances ranging from 2.75–3.23 Å. There are two shorter (2.95 Å) and two longer (3.10 Å) U–Ti bond lengths. Ti is bonded to twelve equivalent U atoms to form TiU12 cuboctahedra that share corners with six equivalent TiU12 cuboctahedra, corners with twelve equivalent UU8Ti4 cuboctahedra, edges with eighteen equivalent UU8Ti4 cuboctahedra, faces with eight equivalent TiU12 cuboctahedra, and faces with twelve equivalent UU8Ti4 cuboctahedra.
DOI: 10.17188/1654241
title: Materials Data on AlSeCl7 by Materials Project

description: AlCl4SeCl3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SeCl3 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.12–2.19 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In one of the SeCl3 clusters, Se4+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are two shorter (2.17 Å) and one longer (2.18 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In one of the SeCl3 clusters, Se4+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.17 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.18 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. The Cl–Se bond length is 2.18 Å.
DOI: 10.17188/1654242
title: Materials Data on NdTiFe11C by Materials Project

description: NdTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Nd–Ti bond length is 3.18 Å. There are a spread of Nd–Fe bond distances ranging from 3.09–3.31 Å. Both Nd–C bond lengths are 2.48 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.98 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.47 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.50 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with ten equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, edges with four equivalent FeNd2TiFe9 cuboctahedra, faces with six equivalent FeNd2TiFe9 cuboctahedra, and faces with two equivalent CNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 3.00 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with eight equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, and faces with eight equivalent FeNd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1654243
title: Materials Data on Ti3O4 by Materials Project

description: Ti3O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.05 Å) and four longer (2.08 Å) Ti–O bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.12 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ti+2.67+ atoms. In the second O2- site, O2- is bonded to five Ti+2.67+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.
DOI: 10.17188/1654244
title: Materials Data on Mn4Te3N2 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: 10.17188/1654245
title: Materials Data on Li6V3P8O29 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: 10.17188/1654246
title: Materials Data on Cd6(CoO3)5 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: 10.17188/1654247
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to five equivalent Sb atoms. There are a spread of Mg–Sb bond distances ranging from 3.12–3.35 Å. Sb is bonded in a distorted q6 geometry to ten equivalent Mg atoms.
DOI: 10.17188/1654248
title: Materials Data on Pr3(GaNi2)2 by Materials Project

description: Pr3(Ni2Ga)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to six Ni and four equivalent Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.79–2.99 Å. There are a spread of Pr–Ga bond distances ranging from 3.08–3.28 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.79–3.17 Å. There are four shorter (3.36 Å) and two longer (3.40 Å) Pr–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Pr, two Ni, and two equivalent Ga atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Pr, three Ni, and three equivalent Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are two shorter (2.39 Å) and one longer (2.42 Å) Ni–Ga bond lengths. Ga is bonded in a 12-coordinate geometry to seven Pr and five Ni atoms.
DOI: 10.17188/1654249
title: Materials Data on LaAlCu4 by Materials Project

description: LaCu4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Cu and four equivalent Al atoms. There are a spread of La–Cu bond distances ranging from 2.97–3.33 Å. All La–Al bond lengths are 3.38 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Cu, and two equivalent Al atoms. All Cu–Cu bond lengths are 2.59 Å. Both Cu–Al bond lengths are 2.57 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CuLa4Al2Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.65 Å. Both Cu–Al bond lengths are 2.59 Å. Al is bonded in a 12-coordinate geometry to four equivalent La and eight Cu atoms.
DOI: 10.17188/1654250
title: Materials Data on Rb2NaLaCl6 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: 10.17188/1654251
title: Materials Data on Yb2Fe4Si9 by Materials Project

description: Yb2Fe4Si9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Yb–Si bond distances ranging from 2.95–3.33 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Fe–Si bond distances ranging from 2.27–2.63 Å. In the second Fe2+ site, Fe2+ is bonded to seven Si+1.33- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.45 Å. There are five inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Yb2+, three equivalent Fe2+, and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.59 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Yb2+, three equivalent Fe2+, and three equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to one Yb2+, four equivalent Fe2+, and six Si+1.33- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to one Yb2+, four equivalent Fe2+, and three equivalent Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six equivalent Fe2+ and eight Si+1.33- atoms.
DOI: 10.17188/1654252
title: Materials Data on LiMn2Cr2O8 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: 10.17188/1654253
title: Materials Data on Rb2InHgCl6 by Materials Project

description: Rb2HgInCl6 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.83 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.83 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.58 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.