cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269804
title: Materials Data on CdB2F8 by Materials Project

description: Cd(BF4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.35–2.44 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Cd2+ and one B3+ atom.
DOI: 10.17188/1269805
title: Materials Data on K2CaAs2O7 by Materials Project

description: K2CaAs2O7 crystallizes in the monoclinic P2_1/c 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 nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ca2+, and one As5+ atom.
DOI: 10.17188/1269806
title: Materials Data on CaBi2B2O7 by Materials Project

description: CaBi2B2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1269807
title: Materials Data on Rb2Ge4O9 by Materials Project

description: Rb2Ge4O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.44 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.76 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.91 Å) and three longer (1.93 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ge4+ atoms.
DOI: 10.17188/1269808
title: Materials Data on Cu2WS4 by Materials Project

description: Cu2WS4 crystallizes in the tetragonal I-42m space group. The structure is two-dimensional and consists of two Cu2WS4 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All W–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. S2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1269809
title: Materials Data on NaLiCO3 by Materials Project

description: LiNaCO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one C4+ atom.
DOI: 10.17188/1269810
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four s-10e molecules. there are five inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S site, S is bonded in a bent 120 degrees geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.09 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å.
DOI: 10.17188/1269811
title: Materials Data on P2H6C4N2Cl2O by Materials Project

description: C4P2N2H6OCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,2-[1,3-dimethylureylene(chlorophosphinediyl)]-3,4-[1,3-dimethylureylene(chlorophosphinediyl)]-2,4-dichloro-1,3-diphosphetane molecules.
DOI: 10.17188/1269812
title: Materials Data on Rb3U3Ge2O13 by Materials Project

description: Rb3U3Ge2O13 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.55 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent UO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–35°. There are a spread of U–O bond distances ranging from 2.13–2.22 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent UO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is three shorter (1.76 Å) and one longer (1.77 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one U5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent U5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent U5+ atoms.
DOI: 10.17188/1269813
title: Materials Data on Ba2ZnWO6 (SG:225) 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: 10.17188/1269814
title: Materials Data on MgUB2O7 by Materials Project

description: MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.
DOI: 10.17188/1269815
title: Materials Data on K4Ru(NO2)6 by Materials Project

description: Ru(K2(NO2)3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three rutenio molecules and one K2(NO2)3 framework. In the K2(NO2)3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.89 Å) and six longer (2.90 Å) K–O bond lengths. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.33+ atom.
DOI: 10.17188/1269816
title: Materials Data on Sr2TmNbO6 by Materials Project

description: Sr2TmNbO6 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TmO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.78–3.17 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Tm–O bond lengths are 2.18 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Nb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Tm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Tm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Tm3+, and one Nb5+ atom.
DOI: 10.17188/1269817
title: Materials Data on Bi2MoO6 (SG:14) 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: 10.17188/1269818
title: Materials Data on Na2Ca2(CO3)3 by Materials Project

description: Na2Ca2(CO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.32 Å) and two longer (2.44 Å) Na–O bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Ca2+, and one C4+ atom.
DOI: 10.17188/1269819
title: Materials Data on K3AgC4(SN)4 by Materials Project

description: K3AgC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.43–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N3- and four S2- atoms. There are a spread of K–N bond distances ranging from 2.82–2.98 Å. There are a spread of K–S bond distances ranging from 3.36–3.68 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.92–3.04 Å. There are one shorter (3.42 Å) and one longer (3.59 Å) K–S bond lengths. Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.63 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C4+, and one S2- atom. The N–S bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Ag1+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ag1+, and one C4+ atom.
DOI: 10.17188/1269820
title: Materials Data on LiC2S2N(O2F3)2 by Materials Project

description: LiN(CF3SO2)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of four ammonia molecules; eight fluoroform molecules; and two Li(SO2)2 ribbons oriented in the (0, 1, 0) direction. In each Li(SO2)2 ribbon, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom.
DOI: 10.17188/1269821
title: Materials Data on Ag2INO3 by Materials Project

description: Ag2NO3I crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three O2-, and three I1- atoms. The Ag–Ag bond length is 2.83 Å. There are a spread of Ag–O bond distances ranging from 2.38–3.11 Å. There are a spread of Ag–I bond distances ranging from 2.88–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.87 Å. There are one shorter (2.97 Å) and two longer (3.05 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to one Ag1+, five O2-, and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.50–3.22 Å. There are a spread of Ag–I bond distances ranging from 3.05–3.38 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Ag–O bond distances ranging from 2.55–3.04 Å. There are a spread of Ag–I bond distances ranging from 2.96–3.00 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one N5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to six Ag1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1269822
title: Materials Data on K2MnF6 by Materials Project

description: K2MnF6 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, and faces with four equivalent MnF6 octahedra. All K–F bond lengths are 2.97 Å. Mn4+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share faces with eight equivalent KF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. F1- is bonded in a single-bond geometry to four equivalent K1+ and one Mn4+ atom.