cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741241
title: Materials Data on EuAlAu by Materials Project

description: EuAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to five equivalent Au and four equivalent Al atoms. There are a spread of Eu–Au bond distances ranging from 3.15–3.38 Å. There are a spread of Eu–Al bond distances ranging from 3.24–3.37 Å. Au is bonded in a 9-coordinate geometry to five equivalent Eu and four equivalent Al atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Au–Al bond lengths. Al is bonded to four equivalent Eu and four equivalent Au atoms to form a mixture of distorted corner, edge, and face-sharing AlEu4Au4 tetrahedra.
DOI: 10.17188/1741242
title: Materials Data on Mo2(CN2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741243
title: Materials Data on Ca8Ti3Mn5O21 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: 10.17188/1741244
title: Materials Data on NaAl3Cr2O14 by Materials Project

description: NaCr2Al3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six equivalent CrO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.70 Å) and six longer (2.87 Å) Na–O bond lengths. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.60 Å) and three longer (1.70 Å) Cr–O bond length. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent CrO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is four shorter (1.85 Å) and two longer (1.97 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and two equivalent Al atoms.
DOI: 10.17188/1741246
title: Materials Data on CoBP(HO3)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: 10.17188/1741247
title: Materials Data on MgVGaS4 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: 10.17188/1741248
title: Materials Data on InAgTe2 by Materials Project

description: AgInTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Te2- atoms to form AgTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Te bond lengths are 3.00 Å. In3+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with six equivalent AgTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All In–Te bond lengths are 3.06 Å. Te2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741249
title: Materials Data on KU3AsO15 by Materials Project

description: KU3AsO15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 octahedra that share corners with two equivalent KO8 octahedra and corners with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–O bond distances ranging from 2.72–3.35 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent KO8 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–O bond distances ranging from 1.87–2.44 Å. In the second U site, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. All As–O bond lengths are 1.72 Å. There are six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to two U and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom.
DOI: 10.17188/1741250
title: Materials Data on NO6 by Materials Project

description: (NO3)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four trioxidane molecules.
DOI: 10.17188/1741251
title: Materials Data on Ca4Cd3Au by Materials Project

description: Ca4AuCd3 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms. All Ca–Au bond lengths are 3.24 Å. All Ca–Cd bond lengths are 3.34 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight Cd atoms. There are four shorter (3.29 Å) and four longer (3.30 Å) Ca–Cd bond lengths. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a body-centered cubic geometry to eight Ca atoms. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1741252
title: Materials Data on HoTmRh2 by Materials Project

description: TmHoRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tm–Rh bond lengths are 2.94 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.17188/1741253
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with two equivalent SiMg2Si3 square pyramids, corners with two equivalent MgSi4 tetrahedra, corners with six equivalent SiMgSi4 tetrahedra, an edgeedge with one SiMg2Si3 square pyramid, and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–2.74 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded to one Mg and four Si atoms to form distorted SiMgSi4 tetrahedra that share corners with four equivalent SiMg2Si3 square pyramids, corners with two equivalent SiMgSi4 tetrahedra, and corners with six equivalent MgSi4 tetrahedra. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted SiMg2Si3 square pyramids that share corners with two equivalent MgSi4 tetrahedra, corners with four equivalent SiMgSi4 tetrahedra, edges with two equivalent SiMg2Si3 square pyramids, and an edgeedge with one MgSi4 tetrahedra. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1741254
title: Materials Data on Zr6Ga16Pt7 by Materials Project

description: Zr6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Pt and eight Ga atoms. All Zr–Pt bond lengths are 3.22 Å. There are four shorter (2.87 Å) and four longer (3.20 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing PtZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.75 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Pt atoms.
DOI: 10.17188/1741256
title: Materials Data on LiNiPO4 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: 10.17188/1741257
title: Materials Data on Ba2DyGaTe5 by Materials Project

description: Ba2DyGaTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.47–4.02 Å. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with two equivalent DyTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Dy–Te bond distances ranging from 3.01–3.27 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and edges with two equivalent DyTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Dy3+ atom to form TeBa4Dy square pyramids that share corners with two equivalent TeBa3Dy2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with three equivalent TeBa3Dy2Ga octahedra, edges with four TeBa4Dy square pyramids, and edges with three equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Dy3+ atoms to form distorted TeBa3Dy2 trigonal bipyramids that share corners with two equivalent TeBa3Dy2Ga octahedra, corners with six TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2Ga octahedra, edges with four TeBa4Dy square pyramids, and edges with two equivalent TeBa3Dy2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Dy3+, and one Ga3+ atom to form distorted TeBa3Dy2Ga octahedra that share corners with six TeBa4Dy square pyramids, corners with two equivalent TeBa3Dy2 trigonal bipyramids, edges with two equivalent TeBa3Dy2Ga octahedra, edges with three equivalent TeBa4Dy square pyramids, edges with three equivalent TeBa3Dy2 trigonal bipyramids, and a faceface with one TeBa4Ga square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted TeBa4Ga square pyramids that share corners with four equivalent TeBa3Dy2Ga octahedra, corners with four equivalent TeBa4Dy square pyramids, corners with four equivalent TeBa3Dy2 trigonal bipyramids, edges with four TeBa4Dy square pyramids, an edgeedge with one TeBa3Dy2 trigonal bipyramid, and a faceface with one TeBa3Dy2Ga octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1741259
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1741260
title: Materials Data on Sr4Ca(FeO3)5 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: 10.17188/1741261
title: Materials Data on SmY(Co2Ni3)2 by Materials Project

description: SmY(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.83 Å. All Sm–Ni bond lengths are 3.16 Å. Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Y–Co bond lengths are 2.83 Å. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, two equivalent Y, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, one Y, and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Y2Co4Ni4 cuboctahedra, edges with ten NiSm2Y2Co4Ni4 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the third Ni site, Ni is bonded to two equivalent Sm, two equivalent Y, four Co, and four Ni atoms to form a mixture of face, edge, and corner-sharing NiSm2Y2Co4Ni4 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Ni–Ni bond lengths.
DOI: 10.17188/1741262
title: Materials Data on NaLiHg2 by Materials Project

description: NaLiHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLiHg2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 3.15 Å. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.76 Å. Hg is bonded in a linear geometry to one Na and one Li atom.
DOI: 10.17188/1741263
title: Materials Data on Be3V2(SiO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1741264
title: Materials Data on SrH8(ClO6)2 by Materials Project

description: SrH8(O6Cl)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH8(O6Cl)2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. There are eight 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 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sr and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1741265
title: Materials Data on Pr2Sb4Ir3 by Materials Project

description: Pr2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Pr–Sb bond distances ranging from 3.34–3.91 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.28–3.86 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.75 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Pr, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.04 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Pr and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four Pr and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Pr and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and four Ir atoms.
DOI: 10.17188/1741266
title: Materials Data on Y2CrH6 by Materials Project

description: Y2CrH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent H atoms to form YH12 cuboctahedra that share corners with twelve equivalent YH12 cuboctahedra, faces with six equivalent YH12 cuboctahedra, and faces with four equivalent CrH6 octahedra. All Y–H bond lengths are 2.47 Å. Cr is bonded to six equivalent H atoms to form CrH6 octahedra that share faces with eight equivalent YH12 cuboctahedra. All Cr–H bond lengths are 1.72 Å. H is bonded to four equivalent Y and one Cr atom to form a mixture of distorted edge, corner, and face-sharing HY4Cr square pyramids.
DOI: 10.17188/1741267
title: Materials Data on Mg3TiNi2 by Materials Project

description: Mg3TiNi2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 2-coordinate geometry to eight equivalent Mg, two equivalent Ti, and four equivalent Ni atoms. There are four shorter (3.06 Å) and four longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.95 Å. There are two shorter (2.80 Å) and two longer (2.95 Å) Mg–Ni bond lengths. Ti is bonded to six equivalent Mg and six equivalent Ni atoms to form distorted face-sharing TiMg6Ni6 cuboctahedra. All Ti–Ni bond lengths are 2.50 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Mg, three equivalent Ti, and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.65 Å.
DOI: 10.17188/1741268
title: Materials Data on Mn3O5F 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