cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745014
title: Materials Data on Tc4Br7O by Materials Project

description: Tc4OBr7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Tc4OBr7 clusters. there are four inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.55–2.80 Å. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.58 Å. In the third Tc+2.25+ site, Tc+2.25+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Tc–Br bond lengths. In the fourth Tc+2.25+ site, Tc+2.25+ is bonded in a 4-coordinate geometry to three Br1- atoms. There are a spread of Tc–Br bond distances ranging from 2.53–2.90 Å. O2- is bonded in a distorted single-bond geometry to one Br1- atom. The O–Br bond length is 1.74 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Tc+2.25+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to one Tc+2.25+ and one O2- atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Tc+2.25+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tc+2.25+ atoms.
DOI: 10.17188/1745015
title: Materials Data on Li5Mn3O8 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: 10.17188/1745016
title: Materials Data on Pr2SiC(NO2)2 by Materials Project

description: Pr2SiC(NO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of Pr–N bond distances ranging from 2.59–3.03 Å. There are a spread of Pr–O bond distances ranging from 2.49–2.62 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Pr3+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.
DOI: 10.17188/1745017
title: Materials Data on ZnGaCo2 by Materials Project

description: Co2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Co–Zn bond lengths are 2.49 Å. All Co–Ga bond lengths are 2.49 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Co atoms. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1745018
title: Materials Data on V2(SO4)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: 10.17188/1745019
title: Materials Data on LiMnF3 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: 10.17188/1745020
title: Materials Data on Se2S8N4O15 by Materials Project

description: N2N2O(SeS3O4)2(SO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight ammonia molecules; four hydroxylamine, o-amino- molecules; eight sulfur trioxide molecules; and four SeS3O4 clusters. In each SeS3O4 cluster, Se5+ is bonded in a bent 120 degrees geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Se–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a 1-coordinate geometry to one Se5+, one S, and one O2- atom. The S–S bond length is 2.42 Å. The S–O bond length is 2.83 Å. In the second S site, S is bonded in a single-bond geometry to one Se5+ atom. In the third S site, S is bonded in a trigonal planar geometry to one S and three O2- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S and one O2- atom. The O–O bond length is 2.96 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two S atoms. In the third O2- site, O2- is bonded in a water-like geometry to two O2- atoms. The O–O bond length is 2.63 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S and one O2- atom.
DOI: 10.17188/1745021
title: Materials Data on K2Cu(Cl2O)2 by Materials Project

description: K2CuCl4O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one K2CuCl4 framework. In the K2CuCl4 framework, K is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All K–Cl bond lengths are 3.37 Å. Cu is bonded in a square co-planar geometry to four equivalent Cl atoms. All Cu–Cl bond lengths are 2.28 Å. Cl is bonded in a distorted single-bond geometry to four equivalent K and one Cu atom.
DOI: 10.17188/1745022
title: Materials Data on Ac3Si by Materials Project

description: Ac3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (3.42 Å) and two longer (3.80 Å) Ac–Si bond lengths. Si is bonded to twelve equivalent Ac atoms to form a mixture of distorted face and corner-sharing SiAc12 cuboctahedra.
DOI: 10.17188/1745023
title: Materials Data on TeS7Cl2 by Materials Project

description: TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TeS7Cl2 ribbons oriented in the (1, 0, 0) direction. Te4+ is bonded in a rectangular see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.61 Å. There are one shorter (2.45 Å) and one longer (2.55 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. There are two shorter (2.08 Å) and one longer (3.24 Å) S–S bond lengths. The S–Cl bond length is 3.90 Å. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 1.95 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a 3-coordinate geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 4-coordinate geometry to three S+0.29- and one Cl1- atom. The S–S bond length is 2.29 Å. The S–Cl bond length is 3.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and two equivalent S+0.29- atoms.
DOI: 10.17188/1745024
title: Materials Data on Ge2Br7N3 by Materials Project

description: Ge2N3Br7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three Br1- atoms. There are one shorter (2.35 Å) and two longer (2.36 Å) Ge–Br bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Ge–Br bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.55–3.83 Å. In the second N+0.33- site, N+0.33- is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of N–Br bond distances ranging from 3.47–3.89 Å. In the third N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Br1- atoms. There are a spread of N–Br bond distances ranging from 3.57–3.91 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and four N+0.33- atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and two N+0.33- atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ and three N+0.33- atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1745025
title: Materials Data on Sm2MgSe4 by Materials Project

description: MgSm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four SmSe6 octahedra, edges with four SmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–Se bond distances ranging from 2.66–2.77 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six SmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Sm–Se bond distances ranging from 2.88–3.01 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four SmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Sm–Se bond distances ranging from 2.82–3.04 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeSm2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Sm3+ atoms to form SeSm3Mg2 square pyramids that share corners with two equivalent SeSm2Mg3 square pyramids and edges with five SeSm3Mg2 square pyramids.
DOI: 10.17188/1745026
title: Materials Data on K5Pr4Si4O16F by Materials Project

description: K5Pr4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.94 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.88 Å) and four longer (2.95 Å) K–O bond lengths. Both K–F bond lengths are 2.79 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.45–2.64 Å. The Pr–F bond length is 2.74 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Pr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Pr3+, and one Si4+ atom. F1- is bonded to two equivalent K1+ and four equivalent Pr3+ atoms to form distorted corner-sharing FK2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745027
title: Materials Data on Ca4PbN4 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: 10.17188/1745028
title: Materials Data on Eu3(SiNi3)2 by Materials Project

description: Eu3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.88 Å) and four longer (2.96 Å) Eu–Ni bond lengths. All Eu–Si bond lengths are 3.16 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Eu, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Eu and six equivalent Ni atoms to form a mixture of corner and face-sharing SiEu6Ni6 cuboctahedra.
DOI: 10.17188/1745029
title: Materials Data on Sr3Zr2N4 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: 10.17188/1745030
title: Materials Data on NaLiTl2 by Materials Project

description: NaLiTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLiTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.25 Å. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.93 Å. Tl is bonded in a linear geometry to one Na and one Li atom.
DOI: 10.17188/1745031
title: Materials Data on PrNiO3 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: 10.17188/1745032
title: Materials Data on Er2AgOs by Materials Project

description: Er2OsAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ag atoms. All Er–Os bond lengths are 3.00 Å. All Er–Ag bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1745033
title: Materials Data on InSbO3 by Materials Project

description: InSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All In–O bond lengths are 2.90 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to four equivalent In3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1745034
title: Materials Data on Ho10Mn13C18 by Materials Project

description: Mn(Ho5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Ho5(Mn2C3)3 framework. In the Ho5(Mn2C3)3 framework, there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to eight C+3.11- atoms to form distorted HoC8 hexagonal bipyramids that share edges with two equivalent HoC8 hexagonal bipyramids, edges with four equivalent HoC6 pentagonal pyramids, and faces with four equivalent HoC8 hexagonal bipyramids. There are four shorter (2.46 Å) and four longer (2.60 Å) Ho–C bond lengths. In the second Ho3+ site, Ho3+ is bonded to six equivalent C+3.11- atoms to form distorted HoC6 pentagonal pyramids that share corners with six equivalent HoC6 pentagonal pyramids and edges with six equivalent HoC8 hexagonal bipyramids. There are three shorter (2.56 Å) and three longer (2.63 Å) Ho–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Ho3+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing CHo4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Ho3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1745035
title: Materials Data on CrCoSi by Materials Project

description: CoCrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.44–2.55 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.23–2.26 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Cr2+ and four equivalent Co2+ atoms.
DOI: 10.17188/1745096
title: Materials Data on InGaCuO4 by Materials Project

description: CuInGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.98–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.28 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Cu tetrahedra.
DOI: 10.17188/1745098
title: Materials Data on Tb3Pb by Materials Project

description: Tb3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Pb atoms to form distorted TbTb8Pb4 cuboctahedra that share corners with twelve equivalent TbTb8Pb4 cuboctahedra, edges with eight equivalent TbTb8Pb4 cuboctahedra, edges with eight equivalent PbTb12 cuboctahedra, faces with four equivalent PbTb12 cuboctahedra, and faces with ten equivalent TbTb8Pb4 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.53 Å) Tb–Tb bond lengths. All Tb–Pb bond lengths are 3.53 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Pb atoms. All Tb–Pb bond lengths are 3.35 Å. Pb is bonded to twelve Tb atoms to form PbTb12 cuboctahedra that share corners with four equivalent PbTb12 cuboctahedra, edges with eight equivalent PbTb12 cuboctahedra, edges with sixteen equivalent TbTb8Pb4 cuboctahedra, faces with four equivalent PbTb12 cuboctahedra, and faces with eight equivalent TbTb8Pb4 cuboctahedra.
DOI: 10.17188/1745099
title: Materials Data on Na3AuCl6 by Materials Project

description: (Na)2NaAuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaAuCl6 framework. In the NaAuCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.68 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.50 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Au3+ atom.