cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723524
title: Materials Data on Cs7(FeS2)4 by Materials Project

description: Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded to four S2- atoms to form distorted CsS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra, corners with four FeS4 tetrahedra, and an edgeedge with one CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.48–3.57 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.40 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.25+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.25+ atom.
DOI: 10.17188/1723525
title: Materials Data on Li2MnP2O7 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: 10.17188/1723526
title: Materials Data on LiNi(PO3)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: 10.17188/1723527
title: Materials Data on LuSiPt by Materials Project

description: LuPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Si atoms. There are a spread of Lu–Pt bond distances ranging from 2.93–3.20 Å. There are a spread of Lu–Si bond distances ranging from 2.94–3.15 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.66 Å. Si is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Pt atoms.
DOI: 10.17188/1723528
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1723529
title: Materials Data on Sr4RuN4 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: 10.17188/1723530
title: Materials Data on HfCoSn by Materials Project

description: HfCoSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to six equivalent Co and five Sn atoms. There are two shorter (2.91 Å) and four longer (3.42 Å) Hf–Co bond lengths. There are four shorter (2.88 Å) and one longer (3.07 Å) Hf–Sn bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Co, and four Sn atoms. Both Co–Co bond lengths are 2.67 Å. There are two shorter (2.57 Å) and two longer (2.65 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Co atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Co atoms.
DOI: 10.17188/1723531
title: Materials Data on Rb2TlRuF6 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: 10.17188/1723532
title: Materials Data on ThInRu2 by Materials Project

description: ThRu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Th–Ru bond lengths are 2.94 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. All Ru–In bond lengths are 2.94 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1723534
title: Materials Data on Y6Zn23 by Materials Project

description: Y6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Y and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.81 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the third Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form a mixture of face and corner-sharing ZnY4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Y and seven Zn atoms.
DOI: 10.17188/1723535
title: Materials Data on Ho12Co5Bi by Materials Project

description: Ho12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Ho–Co bond distances ranging from 2.87–3.23 Å. The Ho–Bi bond length is 3.60 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.67 Å) and two longer (2.84 Å) Ho–Co bond lengths. The Ho–Bi bond length is 3.43 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Ho–Co bond distances ranging from 2.67–3.35 Å. The Ho–Bi bond length is 3.40 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.34 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.21 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ho atoms. Bi is bonded in a cuboctahedral geometry to twelve Ho atoms.
DOI: 10.17188/1723536
title: Materials Data on MnBi2O5 by Materials Project

description: MnBi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn4+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 26–77°. There are a spread of Mn–O bond distances ranging from 2.19–2.31 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four BiO6 octahedra, corners with six equivalent MnO5 square pyramids, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Bi–O bond distances ranging from 2.32–2.70 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, edges with four BiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two Bi3+ atoms.
DOI: 10.17188/1723537
title: Materials Data on Ba4La2Cu6O13 by Materials Project

description: Ba4La2Cu6O13 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.50 Å) and six longer (2.55 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.91 Å) Cu–O bond length. In the second Cu2+ site, 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 1.97–2.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1723538
title: Materials Data on ZrSbRu2 by Materials Project

description: Ru2ZrSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sb atoms. All Zr–Ru bond lengths are 2.82 Å. All Zr–Sb bond lengths are 3.26 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.82 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ru atoms.
DOI: 10.17188/1723539
title: Materials Data on Al2(FeO3)3 by Materials Project

description: Al4(FeO4)3(FeO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al4(FeO4)3 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Al4(FeO4)3 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Fe–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Fe and one Al atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the FeO2 sheet, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms.
DOI: 10.17188/1723540
title: Materials Data on Sr3Ta2Ti6O21 by Materials Project

description: Sr3Ti6Ta2O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.13 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Ti–O bond distances ranging from 1.84–2.04 Å. Ta is bonded to six equivalent O atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ta–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Sr and three equivalent Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, one Ti, and one Ta atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Sr and two equivalent Ti atoms.
DOI: 10.17188/1723541
title: Materials Data on InBN2 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: 10.17188/1723542
title: Materials Data on KPtBr3NO by Materials Project

description: KPtNOBr3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one N1-, two equivalent O2-, and six Br1- atoms. The K–N bond length is 2.93 Å. Both K–O bond lengths are 2.90 Å. There are a spread of K–Br bond distances ranging from 3.29–3.72 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Br1- atoms. There are one shorter (2.90 Å) and one longer (3.23 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.36–3.75 Å. There are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a square co-planar geometry to one N1- and three Br1- atoms. The Pt–N bond length is 1.75 Å. There are two shorter (2.48 Å) and one longer (2.57 Å) Pt–Br bond lengths. In the second Pt5+ site, Pt5+ is bonded in a 2-coordinate geometry to one N1-, one O2-, and three Br1- atoms. The Pt–N bond length is 1.71 Å. The Pt–O bond length is 1.89 Å. There are a spread of Pt–Br bond distances ranging from 2.53–2.73 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Pt5+ atom. In the second N1- site, N1- is bonded in a distorted linear geometry to one K1+ and one Pt5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four equivalent Br1- atoms. There are two shorter (2.86 Å) and two longer (3.07 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pt5+, and one Br1- atom. The O–Br bond length is 2.79 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one K1+ and one Pt5+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Pt5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two K1+ and one Pt5+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to three K1+, one Pt5+, and three O2- atoms.
DOI: 10.17188/1723543
title: Materials Data on K2AgAuCl6 by Materials Project

description: K2AuAgCl6 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 AuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.63 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.54 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 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 Ag–Cl bond lengths are 2.59 Å. Cl1- is bonded to four equivalent K1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1723544
title: Materials Data on Er2InCu2 by Materials Project

description: Er2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.86 Å) and four longer (2.89 Å) Er–Cu bond lengths. All Er–In bond lengths are 3.34 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Er, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.55 Å. Both Cu–In bond lengths are 3.04 Å. In is bonded to eight equivalent Er and four equivalent Cu atoms to form a mixture of corner and face-sharing InEr8Cu4 cuboctahedra.
DOI: 10.17188/1723545
title: Materials Data on Rb3Re by Materials Project

description: Rb3Re is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent Re atoms. All Rb–Re bond lengths are 4.29 Å. Re is bonded to twelve equivalent Rb atoms to form a mixture of corner and face-sharing ReRb12 cuboctahedra.
DOI: 10.17188/1723546
title: Materials Data on SrC6 by Materials Project

description: SrC6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent C+0.33- atoms to form edge-sharing SrC12 cuboctahedra. All Sr–C bond lengths are 2.88 Å. C+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and three equivalent C+0.33- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length.
DOI: 10.17188/1723547
title: Materials Data on NiB12 by Materials Project

description: NiB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Ni–B bond lengths are 2.75 Å. B is bonded in a 5-coordinate geometry to two equivalent Ni and five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1723548
title: Materials Data on Pr3Os by Materials Project

description: Pr3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to three equivalent Os atoms. There are a spread of Pr–Os bond distances ranging from 2.93–3.46 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.89 Å) and one longer (2.94 Å) Pr–Os bond lengths. Os is bonded in a 6-coordinate geometry to eight Pr atoms.
DOI: 10.17188/1723552
title: Materials Data on K2TlNiF6 by Materials Project

description: K2NiTlF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NiF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.12 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.95 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.44 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ni3+, and one Tl1+ atom.