cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729373
title: Materials Data on Rb2SmAuCl6 by Materials Project

description: Rb2SmAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.85 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.69 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.75 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Sm3+, and one Au1+ atom.
DOI: 10.17188/1729374
title: Materials Data on Ce2Ta2O9 by Materials Project

description: Ce2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.77 Å. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Ce4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ce4+ and one Ta5+ atom.
DOI: 10.17188/1729375
title: Materials Data on SrNdFeO4 by Materials Project

description: SrNdFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.78 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Fe3+ atom to form distorted OSrNd4Fe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Fe3+ atom to form distorted OSr4NdFe octahedra that share corners with seventeen OSr2Nd2Fe2 octahedra, edges with eight OSrNd4Fe octahedra, and faces with four equivalent OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.
DOI: 10.17188/1729376
title: Materials Data on Ti2BeZn by Materials Project

description: BeTi2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTi2Zn ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ti atoms. Both Be–Ti bond lengths are 2.53 Å. Ti is bonded in a linear geometry to one Be and one Zn atom. The Ti–Zn bond length is 2.78 Å. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1729378
title: Materials Data on Mg16Al12Tl by Materials Project

description: Mg16TlAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tl, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.05 Å. The Mg–Tl bond length is 3.17 Å. All Mg–Al bond lengths are 3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.15 Å) and four longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. Tl is bonded in a distorted tetrahedral geometry to four equivalent Mg and twelve equivalent Al atoms. All Tl–Al bond lengths are 3.27 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Tl, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1729379
title: Materials Data on LiS by Materials Project

description: LiS crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S1- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.72 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S1- atoms to form distorted corner-sharing LiS4 trigonal pyramids. All Li–S bond lengths are 2.47 Å. S1- is bonded in a 4-coordinate geometry to four Li1+ and one S1- atom. The S–S bond length is 2.13 Å.
DOI: 10.17188/1729380
title: Materials Data on Er3Lu by Materials Project

description: LuEr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Er atoms to form LuEr12 cuboctahedra that share corners with six equivalent LuEr12 cuboctahedra, corners with twelve equivalent ErEr8Lu4 cuboctahedra, edges with eighteen equivalent ErEr8Lu4 cuboctahedra, faces with eight equivalent LuEr12 cuboctahedra, and faces with twelve equivalent ErEr8Lu4 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.55 Å) Lu–Er bond lengths. Er is bonded to four equivalent Lu and eight equivalent Er atoms to form ErEr8Lu4 cuboctahedra that share corners with four equivalent LuEr12 cuboctahedra, corners with fourteen equivalent ErEr8Lu4 cuboctahedra, edges with six equivalent LuEr12 cuboctahedra, edges with twelve equivalent ErEr8Lu4 cuboctahedra, faces with four equivalent LuEr12 cuboctahedra, and faces with sixteen equivalent ErEr8Lu4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.46–3.56 Å.
DOI: 10.17188/1729381
title: Materials Data on LiCr2O4 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: 10.17188/1729382
title: Materials Data on Li2TlRh by Materials Project

description: Li2RhTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2RhTl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Rh and one Tl atom. The Li–Rh bond length is 2.44 Å. The Li–Tl bond length is 2.93 Å. Rh is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1729383
title: Materials Data on Li2U(WO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1729384
title: Materials Data on Li2MnP4(H4O5)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: 10.17188/1729385
title: Materials Data on Li4Fe3Co7O20 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: 10.17188/1729386
title: Materials Data on Ba2GdCu3SO6 by Materials Project

description: Ba2GdCu3SO6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Gd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.10 Å. Both Cu–O bond lengths are 1.92 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Gd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+2.33+ atoms.
DOI: 10.17188/1729387
title: Materials Data on Li2Fe3SnO8 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: 10.17188/1729390
title: Materials Data on Gd(VFe5)2 by Materials Project

description: Gd(VFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent V and eighteen Fe atoms. Both Gd–V bond lengths are 3.05 Å. There are a spread of Gd–Fe bond distances ranging from 3.03–3.22 Å. V is bonded in a 10-coordinate geometry to one Gd, one V, and twelve Fe atoms. The V–V bond length is 2.40 Å. There are a spread of V–Fe bond distances ranging from 2.59–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent V, and eight Fe atoms. There are four shorter (2.42 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent V, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeGd2V2Fe8 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.37 Å.
DOI: 10.17188/1729391
title: Materials Data on Na3Li(MoO7)2 by Materials Project

description: Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.
DOI: 10.17188/1729392
title: Materials Data on CeFe4(CuO4)3 by Materials Project

description: CeFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce4+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Ce–O bond lengths are 2.60 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–O bond lengths are 2.02 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded in a 4-coordinate geometry to one Ce4+, two equivalent Fe3+, and one Cu+2.67+ atom.
DOI: 10.17188/1729393
title: Materials Data on K9CuS8(NO9)2 by Materials Project

description: CuK9S4(NO9)2(S)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four copper molecules, sixteen hydrogen sulfide molecules, and one K9S4(NO9)2 framework. In the K9S4(NO9)2 framework, there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) K–O bond lengths. In the fourth 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 2.75–3.15 Å. In the fifth 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 2.75–3.15 Å. In the sixth 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 2.75–3.15 Å. In the seventh K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom.
DOI: 10.17188/1729394
title: Materials Data on Eu2WO6 by Materials Project

description: Eu2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.53 Å. In the second Eu3+ site, Eu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.79 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.72 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with six OEu4 tetrahedra and edges with four OEu3W tetrahedra. In the fifth O2- site, O2- is bonded to three Eu3+ and one W6+ atom to form a mixture of edge and corner-sharing OEu3W tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu3+ and one W6+ atom.
DOI: 10.17188/1729396
title: Materials Data on Ba2CdIn by Materials Project

description: Ba2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2CdIn ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Cd and one In atom. The Ba–Cd bond length is 3.75 Å. The Ba–In bond length is 3.37 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1729398
title: Materials Data on K2MgH4(I2O7)2 by Materials Project

description: K2MgH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.24 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.78 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.