cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672223
title: Materials Data on CsGdTe4 by Materials Project

description: CsGdTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Cs–Te bond lengths are 3.96 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Te1- atoms. All Gd–Te bond lengths are 3.24 Å. Te1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and one Te1- atom. The Te–Te bond length is 2.82 Å.
DOI: 10.17188/1672224
title: Materials Data on LaNi5H6 by Materials Project

description: LaNi5H6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. La is bonded to twelve H atoms to form LaH12 cuboctahedra that share corners with six equivalent LaH12 cuboctahedra, corners with three equivalent NiH6 octahedra, faces with two equivalent LaH12 cuboctahedra, and faces with three equivalent NiH6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of La–H bond distances ranging from 2.54–2.77 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a trigonal non-coplanar geometry to three H atoms. There are a spread of Ni–H bond distances ranging from 1.63–1.65 Å. In the second Ni site, Ni is bonded to six H atoms to form distorted NiH6 octahedra that share corners with three equivalent LaH12 cuboctahedra and faces with three equivalent LaH12 cuboctahedra. There is three shorter (1.64 Å) and three longer (1.94 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a trigonal non-coplanar geometry to three equivalent H atoms. All Ni–H bond lengths are 1.66 Å. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent La and three Ni atoms to form a mixture of distorted corner and edge-sharing HLa2Ni3 trigonal bipyramids. In the second H site, H is bonded in a 5-coordinate geometry to two equivalent La and three Ni atoms.
DOI: 10.17188/1672225
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CeCe6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.23 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with eight MgCe3Mg9 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.47 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å. In the second Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Mg bond lengths are 3.44 Å. All Ce–Ce bond lengths are 3.14 Å.
DOI: 10.17188/1672226
title: Materials Data on TmUTe4 by Materials Project

description: UTmTe4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.07–3.21 Å. Tm3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tm–Te bond distances ranging from 3.04–3.25 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeTm2U2 trigonal pyramids. In the second Te2- site, Te2- is bonded to two equivalent U5+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeTm2U2 trigonal pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent U5+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1672227
title: Materials Data on Sm2V2O7 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: 10.17188/1672228
title: Materials Data on LiEu2Tl by Materials Project

description: LiEu2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Li–Eu bond lengths are 3.44 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Eu–Tl bond lengths are 3.44 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1672229
title: Materials Data on MgIn3 by Materials Project

description: MgIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent In atoms to form MgIn12 cuboctahedra that share corners with six equivalent MgIn12 cuboctahedra, corners with twelve equivalent InMg4In8 cuboctahedra, edges with eighteen equivalent InMg4In8 cuboctahedra, faces with eight equivalent MgIn12 cuboctahedra, and faces with twelve equivalent InMg4In8 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.37 Å) Mg–In bond lengths. In is bonded to four equivalent Mg and eight equivalent In atoms to form distorted InMg4In8 cuboctahedra that share corners with four equivalent MgIn12 cuboctahedra, corners with fourteen equivalent InMg4In8 cuboctahedra, edges with six equivalent MgIn12 cuboctahedra, edges with twelve equivalent InMg4In8 cuboctahedra, faces with four equivalent MgIn12 cuboctahedra, and faces with sixteen equivalent InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.25–3.38 Å.
DOI: 10.17188/1672230
title: Materials Data on Ho5Ge4 by Materials Project

description: Ho5Ge4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.08 Å. In the second Ho site, Ho is bonded to six Ge atoms to form corner-sharing HoGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ho–Ge bond distances ranging from 2.95–3.12 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.66 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.65 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. In the sixth Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.87–3.05 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to eight Ho atoms.
DOI: 10.17188/1672231
title: Materials Data on SmBO3 by Materials Project

description: SmBO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.85 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one B3+ atom.
DOI: 10.17188/1672232
title: Materials Data on Li2Mn(SeO3)2 by Materials Project

description: Li2Mn(SeO3)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li2Mn(SeO3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. Mn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Se4+ atom.
DOI: 10.17188/1672233
title: Materials Data on LiFeP2O7 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: 10.17188/1672234
title: Materials Data on Li7Ti12Fe5O32 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: 10.17188/1672235
title: Materials Data on AlIn(AgSe2)2 by Materials Project

description: InAl(AgSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two Ag1+, one In3+, and one Al3+ atom to form corner-sharing SeAlInAg2 tetrahedra.
DOI: 10.17188/1672236
title: Materials Data on MgFe4CuO8 by Materials Project

description: MgFe4CuO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.12 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two Fe3+, and one Cu2+ atom.
DOI: 10.17188/1672237
title: Materials Data on CsAuCl4 by Materials Project

description: CsAuCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.68–3.92 Å. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom.
DOI: 10.17188/1672239
title: Materials Data on NiCl6 by Materials Project

description: NiCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two NiCl4 clusters. In each NiCl4 cluster, Ni is bonded in a square co-planar geometry to four equivalent Cl atoms. All Ni–Cl bond lengths are 2.11 Å. Cl is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1672241
title: Materials Data on Yb7In(NiGe3)4 by Materials Project

description: Yb7In(NiGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni, two equivalent In, and seven Ge atoms. Both Yb–Ni bond lengths are 3.06 Å. Both Yb–In bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.12 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ge atoms. All Yb–Ni bond lengths are 3.13 Å. There are eight shorter (2.98 Å) and four longer (3.19 Å) Yb–Ge bond lengths. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Yb–Ni bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.31 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.45 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.99 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, two equivalent Ni, and four Ge atoms. Both Ge–Ge bond lengths are 2.93 Å.
DOI: 10.17188/1672242
title: Materials Data on Li4V3OF11 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: 10.17188/1672243
title: Materials Data on NiC4S4(NO6)2 by Materials Project

description: NiO4(CO)2(CNS2O3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two CNS2O3 clusters, and one NiO4 cluster. In each CNS2O3 cluster, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. N3+ is bonded in a distorted linear geometry to two S atoms. There is one shorter (1.08 Å) and one longer (1.23 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one N3+ and one O2- atom. The S–O bond length is 1.29 Å. In the second S site, S is bonded in a 3-coordinate geometry to one N3+ and two O2- atoms. There are one shorter (1.43 Å) and one longer (2.68 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one S atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S atom. In the NiO4 cluster, Ni2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.86 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and one O2- atom.
DOI: 10.17188/1672244
title: Materials Data on Er2MgSe4 by Materials Project

description: MgEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent ErSe6 pentagonal pyramids and a faceface with one ErSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.47–2.61 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.76–3.34 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form distorted ErSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent ErSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Er–Se bond distances ranging from 2.68–2.95 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Er3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Er3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms.
DOI: 10.17188/1672245
title: Materials Data on Li3MnPCO7 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: 10.17188/1672246
title: Materials Data on Si(H3C)2 by Materials Project

description: Si(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six dimethylsilane molecules; four silane, methyl- molecules; four silicon molecules; and twelve trimethylsilyl radical molecules.
DOI: 10.17188/1672247
title: Materials Data on TaTlV2O8 by Materials Project

description: TaV2TlO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of V–O bond distances ranging from 1.65–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of V–O bond distances ranging from 1.67–1.78 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+, one V5+, and one Tl1+ atom.
DOI: 10.17188/1672248
title: Materials Data on Sb2Os(OF7)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: 10.17188/1672250
title: Materials Data on Mn2NiO14 by Materials Project

description: (MnO4)2NiO6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four mangan(iv)-hydroxyd molecules and two NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni 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 single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni atom.