cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727516
title: Materials Data on LiB(H4N)2 by Materials Project

description: LiB(NH4)2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two LiB(NH4)2 ribbons oriented in the (-1, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two N3- and four H1+ atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–N bond lengths. There are a spread of Li–H bond distances ranging from 1.92–2.12 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1727517
title: Materials Data on Ba4CeMn3O12 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: 10.17188/1727520
title: Materials Data on ZnAgAu2 by Materials Project

description: Au2AgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2AgZn ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Ag and one Zn atom. The Au–Ag bond length is 2.67 Å. The Au–Zn bond length is 2.42 Å. Ag is bonded in a linear geometry to two equivalent Au atoms. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1727521
title: Materials Data on Mn2ClO3 by Materials Project

description: Mn2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing MnCl2O4 octahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.61 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing MnClO5 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. The Mn–Cl bond length is 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1727522
title: Materials Data on Sr2CoSbO6 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: 10.17188/1727523
title: Materials Data on Fe5O3F7 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: 10.17188/1727524
title: Materials Data on Lu2I2O by Materials Project

description: Lu2OI2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Lu2OI2 cluster. Lu is bonded in a distorted linear geometry to one O and one I atom. The Lu–O bond length is 1.99 Å. The Lu–I bond length is 2.79 Å. O is bonded in a linear geometry to two equivalent Lu atoms. I is bonded in a single-bond geometry to one Lu atom.
DOI: 10.17188/1727525
title: Materials Data on Ba4Bi(PbO4)3 by Materials Project

description: Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.
DOI: 10.17188/1727526
title: Materials Data on SiH14C4S2(N4F3)2 by Materials Project

description: (C2N4H7S)2SiF6 is Calaverite structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and one SiF6 cluster. In the SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.71–1.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1727527
title: Materials Data on TiV4Si3 by Materials Project

description: TiV4Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent Si4- atoms to form distorted edge-sharing TiSi4 tetrahedra. All Ti–Si bond lengths are 2.58 Å. V2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of V–Si bond distances ranging from 2.50–2.74 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent V2+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Ti4+ and eight equivalent V2+ atoms.
DOI: 10.17188/1727528
title: Materials Data on WI3O 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: 10.17188/1727529
title: Materials Data on NiH6(SO6)2 by Materials Project

description: Ni(HO)6(SO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and one Ni(HO)6 cluster. In the Ni(HO)6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.76–2.26 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ni and one H atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms.
DOI: 10.17188/1727530
title: Materials Data on LuFe2SiC by Materials Project

description: LuFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.91 Å) and two longer (2.94 Å) Lu–Si bond lengths. All Lu–C bond lengths are 2.53 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.33 Å) and one longer (2.35 Å) Fe–Si bond lengths. The Fe–C bond length is 1.77 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Lu3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Lu3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CLu4Fe2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1727531
title: Materials Data on La2Al3GaPd4 by Materials Project

description: La2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) La–Pd bond lengths. Both La–Ga bond lengths are 3.36 Å. There are two shorter (3.36 Å) and four longer (3.40 Å) La–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.59 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Pd–Al bond lengths. Ga is bonded to four equivalent La and four equivalent Pd atoms to form distorted GaLa4Pd4 tetrahedra that share edges with four equivalent GaLa4Pd4 tetrahedra and faces with four equivalent AlLa4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and four equivalent Pd atoms to form distorted AlLa4Pd4 tetrahedra that share edges with four equivalent AlLa4Pd4 tetrahedra and faces with four equivalent GaLa4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.
DOI: 10.17188/1727532
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.23 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.87 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.05 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to one Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.71 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.59 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. The Si–Si bond length is 2.57 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1727533
title: Materials Data on KLiZn3O4 by Materials Project

description: KLiZn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.99 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.26 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Zn2+ atoms.
DOI: 10.17188/1727534
title: Materials Data on Ta6TeSe2 by Materials Project

description: Ta6TeSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta6TeSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ta, two equivalent Te, and two Se atoms. Both Ta–Ta bond lengths are 2.88 Å. Both Ta–Te bond lengths are 2.89 Å. Both Ta–Se bond lengths are 2.71 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.87 Å. The Ta–Te bond length is 2.92 Å. All Ta–Se bond lengths are 2.70 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to one Ta, one Te, and three Se atoms. The Ta–Ta bond length is 2.88 Å. The Ta–Te bond length is 2.91 Å. There are one shorter (2.69 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted single-bond geometry to two equivalent Ta and one Se atom. Both Ta–Ta bond lengths are 2.86 Å. The Ta–Se bond length is 2.83 Å. In the fifth Ta site, Ta is bonded in a 9-coordinate geometry to eight Ta and one Te atom. There are one shorter (2.88 Å) and one longer (2.89 Å) Ta–Ta bond lengths. The Ta–Te bond length is 3.19 Å. In the sixth Ta site, Ta is bonded in a distorted single-bond geometry to one Ta and one Se atom. The Ta–Se bond length is 2.85 Å. Te is bonded in a 5-coordinate geometry to five Ta atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms.
DOI: 10.17188/1727535
title: Materials Data on CsMnBr3O2 by Materials Project

description: CsMnO2Br3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Br atoms to form CsBr8O4 cuboctahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, edges with four equivalent CsBr8O4 cuboctahedra, faces with two equivalent CsBr8O4 cuboctahedra, and faces with four equivalent MnBr4O2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (3.38 Å) and two longer (3.55 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.69–4.10 Å. Mn is bonded to two equivalent O and four Br atoms to form distorted MnBr4O2 octahedra that share corners with two equivalent CsBr8O4 cuboctahedra, corners with two equivalent MnBr4O2 octahedra, and faces with four equivalent CsBr8O4 cuboctahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.48 Å) and two longer (2.73 Å) Mn–Br bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom. In the second Br site, Br is bonded in a distorted see-saw-like geometry to two equivalent Cs and two equivalent Mn atoms.
DOI: 10.17188/1727536
title: Materials Data on Nd6Fe13Au by Materials Project

description: Nd6Fe13Au is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Au atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.29 Å. Both Nd–Au bond lengths are 3.33 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Au atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.25 Å. The Nd–Au bond length is 3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Au is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1727537
title: Materials Data on MgH4SeO5 by Materials Project

description: MgH4SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one H1+, and one Se4+ atom.