cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709906
title: Materials Data on Zr5SiSn3 by Materials Project

description: Zr5Sn3Si crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to five equivalent Sn and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Sn5 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 3.02–3.19 Å. Both Zr–Si bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.
DOI: 10.17188/1709907
title: Materials Data on VOF 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: 10.17188/1709908
title: Materials Data on BaNa 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: 10.17188/1709910
title: Materials Data on FeAsRh by Materials Project

description: FeRhAs crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Fe, six Rh, and six As atoms. Both Fe–Fe bond lengths are 2.85 Å. There are two shorter (2.79 Å) and four longer (2.87 Å) Fe–Rh bond lengths. There are two shorter (2.60 Å) and four longer (2.91 Å) Fe–As bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Fe, six Rh, and six As atoms. Both Fe–Fe bond lengths are 2.85 Å. There are a spread of Fe–Rh bond distances ranging from 2.77–2.84 Å. There are two shorter (2.61 Å) and four longer (2.94 Å) Fe–As bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 11-coordinate geometry to six Fe, two equivalent Rh, and three As atoms. Both Rh–Rh bond lengths are 2.85 Å. There are one shorter (2.40 Å) and two longer (2.45 Å) Rh–As bond lengths. In the second Rh site, Rh is bonded in a 11-coordinate geometry to six Fe, two equivalent Rh, and three As atoms. Both Rh–Rh bond lengths are 2.85 Å. There are one shorter (2.40 Å) and two longer (2.45 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 11-coordinate geometry to six Fe, three Rh, and two equivalent As atoms. Both As–As bond lengths are 2.85 Å. In the second As site, As is bonded in a 11-coordinate geometry to six Fe, three Rh, and two equivalent As atoms. Both As–As bond lengths are 2.85 Å.
DOI: 10.17188/1709912
title: Materials Data on Tb2TiGe2 by Materials Project

description: Tb2TiGe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tb2TiGe2 cluster. Tb is bonded in a distorted single-bond geometry to one Ge atom. The Tb–Ge bond length is 2.91 Å. Ti is bonded in a linear geometry to two equivalent Ge atoms. Both Ti–Ge bond lengths are 2.52 Å. Ge is bonded in a linear geometry to one Tb and one Ti atom.
DOI: 10.17188/1709913
title: Materials Data on SrMg2(GaN2)2 by Materials Project

description: Sr(Mg2Ga2)N4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.99 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.05–2.29 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with three equivalent GaN4 tetrahedra, corners with five MgN4 trigonal pyramids, and edges with two equivalent GaN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five GaN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ga–N bond distances ranging from 1.94–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five GaN4 tetrahedra, corners with three equivalent MgN4 trigonal pyramids, and edges with two equivalent MgN4 trigonal pyramids. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, and three Ga3+ atoms. In the second N3- site, N3- is bonded to two equivalent Sr2+, three Mg2+, and one Ga3+ atom to form distorted edge-sharing NSr2Mg3Ga octahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two Mg2+, and two equivalent Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Mg2+, and two Ga3+ atoms.
DOI: 10.17188/1709915
title: Materials Data on K3YbF6 by Materials Project

description: K3YbF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share corners with four equivalent KF8 hexagonal bipyramids, edges with six equivalent KF8 hexagonal bipyramids, and edges with four equivalent YbF6 octahedra. There are four shorter (2.64 Å) and four longer (3.32 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.50 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share edges with eight equivalent KF8 hexagonal bipyramids. There are four shorter (2.15 Å) and two longer (2.24 Å) Yb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five K1+ and one Yb3+ atom.
DOI: 10.17188/1709916
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1709917
title: Materials Data on Na2Zr(MoO4)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: 10.17188/1709919
title: Materials Data on Cr(FeN)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: 10.17188/1709920
title: Materials Data on Ho2Nb2S7O30 by Materials Project

description: Ho2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ho and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Ho and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the eighth O site, O is bonded in a linear geometry to one Ho and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.
DOI: 10.17188/1709921
title: Materials Data on SrLiLa15(CoO8)4 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: 10.17188/1709922
title: Materials Data on PrTaTiO6 by Materials Project

description: PrTaTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.55 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Ta–O bond distances ranging from 1.91–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1709924
title: Materials Data on SrHf7N10 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: 10.17188/1709925
title: Materials Data on SmWO5 by Materials Project

description: SmWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one W atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one W atom. In the fourth O site, O is bonded in a linear geometry to one Sm and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sm and one W atom.
DOI: 10.17188/1709926
title: Materials Data on Ho2(CuAg)5 by Materials Project

description: Ho2(AgCu)5 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to six Ag and ten Cu atoms. There are four shorter (3.02 Å) and two longer (3.04 Å) Ho–Ag bond lengths. There are a spread of Ho–Cu bond distances ranging from 3.06–3.33 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to nine Ag and seven Cu atoms. There are a spread of Ho–Ag bond distances ranging from 3.08–3.16 Å. There are a spread of Ho–Cu bond distances ranging from 3.09–3.36 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to three Ho, three Ag, and six Cu atoms to form a mixture of distorted corner, edge, and face-sharing AgHo3Cu6Ag3 cuboctahedra. There are one shorter (2.73 Å) and two longer (2.78 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.61–3.19 Å. In the second Ag site, Ag is bonded to three Ho, three Ag, and six Cu atoms to form a mixture of distorted corner, edge, and face-sharing AgHo3Cu6Ag3 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.75–2.81 Å. There are a spread of Ag–Cu bond distances ranging from 2.59–3.14 Å. In the third Ag site, Ag is bonded to three equivalent Ho, four Ag, and five Cu atoms to form distorted AgHo3Cu5Ag4 cuboctahedra that share corners with eight AgHo3Cu6Ag3 cuboctahedra, edges with six equivalent AgHo3Cu5Ag4 cuboctahedra, and faces with twelve AgHo3Cu6Ag3 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.62–3.20 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, four Ag, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–3.21 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Ho, five Ag, and four Cu atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Ho, five Ag, and four Cu atoms. There are one shorter (3.16 Å) and two longer (3.18 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 1-coordinate geometry to four Ho, nine Ag, and three Cu atoms. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Ho, six Ag, and six Cu atoms.
DOI: 10.17188/1709927
title: Materials Data on WN2 by Materials Project

description: WN2 is high (beta) Cristobalite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1709928
title: Materials Data on CuBO3 by Materials Project

description: CuBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Cu–O bond lengths are 2.37 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.68 Å. O2- is bonded in a distorted linear geometry to four equivalent Cu3+ and two equivalent B3+ atoms.
DOI: 10.17188/1709929
title: Materials Data on Al(Ag3Se2)3 by Materials Project

description: Al(Ag3Se2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–3.18 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.77 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–3.37 Å. Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.38 Å) and three longer (2.41 Å) Al–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ag1+ and one Al3+ atom.
DOI: 10.17188/1709930
title: Materials Data on ErIn5Rh by Materials Project

description: ErRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve In atoms to form ErIn12 cuboctahedra that share corners with four equivalent ErIn12 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.30 Å) Er–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.24 Å. In the second In site, In is bonded to four equivalent Er and eight equivalent In atoms to form InEr4In8 cuboctahedra that share corners with four equivalent InEr4In8 cuboctahedra, faces with four equivalent ErIn12 cuboctahedra, and faces with four equivalent InEr4In8 cuboctahedra.
DOI: 10.17188/1709931
title: Materials Data on La3Zn by Materials Project

description: La3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve equivalent LaLa8Zn4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn4 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Zn4 cuboctahedra. All La–La bond lengths are 3.51 Å. All La–Zn bond lengths are 3.51 Å. Zn is bonded to twelve equivalent La atoms to form ZnLa12 cuboctahedra that share corners with twelve equivalent ZnLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Zn4 cuboctahedra, faces with six equivalent ZnLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zn4 cuboctahedra.
DOI: 10.17188/1709932
title: Materials Data on Dy2Si4Mo3 by Materials Project

description: Dy2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to seven Si4- atoms to form distorted DySi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent DySi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent DySi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent DySi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Dy–Si bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent DySi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent DySi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.65–2.70 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent DySi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent DySi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent DySi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.
DOI: 10.17188/1709933
title: Materials Data on K2GdAuCl6 by Materials Project

description: K2GdAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent GdCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 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 Gd–Cl bond lengths are 2.66 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.73 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Gd3+, and one Au1+ atom.