cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676575
title: Materials Data on Sc3Te by Materials Project

description: Sc3Te is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Te atoms to form distorted ScSc8Te4 cuboctahedra that share corners with four equivalent TeSc12 cuboctahedra, corners with fourteen equivalent ScSc8Te4 cuboctahedra, edges with six equivalent TeSc12 cuboctahedra, edges with twelve equivalent ScSc8Te4 cuboctahedra, faces with four equivalent TeSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Te4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.15–3.19 Å. There are two shorter (3.14 Å) and two longer (3.18 Å) Sc–Te bond lengths. Te is bonded to twelve equivalent Sc atoms to form TeSc12 cuboctahedra that share corners with six equivalent TeSc12 cuboctahedra, corners with twelve equivalent ScSc8Te4 cuboctahedra, edges with eighteen equivalent ScSc8Te4 cuboctahedra, faces with eight equivalent TeSc12 cuboctahedra, and faces with twelve equivalent ScSc8Te4 cuboctahedra.
DOI: 10.17188/1676576
title: Materials Data on CrBiTeO6 by Materials Project

description: BiCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent BiO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Bi3+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All Bi–O bond lengths are 2.40 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Bi3+, and one Te4+ atom.
DOI: 10.17188/1676577
title: Materials Data on Eu(In2Au)2 by Materials Project

description: Eu(AuIn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 11-coordinate geometry to four Au and ten In atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) Eu–Au bond lengths. There are a spread of Eu–In bond distances ranging from 3.35–3.76 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Au–In bond distances ranging from 2.85–2.89 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–3.05 Å. There are four inequivalent In sites. In the first In site, In is bonded to one Eu and four Au atoms to form a mixture of distorted corner and edge-sharing InEuAu4 tetrahedra. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Eu and three equivalent Au atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Eu and three equivalent Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Eu and four Au atoms.
DOI: 10.17188/1676578
title: Materials Data on Sr3InNiO6 by Materials Project

description: Sr3NiInO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.72 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share faces with two equivalent InO6 pentagonal pyramids. All Ni–O bond lengths are 2.05 Å. In3+ is bonded to six equivalent O2- atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent NiO6 octahedra. All In–O bond lengths are 2.24 Å. O2- is bonded to four equivalent Sr2+, one Ni3+, and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4InNi octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1676579
title: Materials Data on LiNi2(CO4)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: 10.17188/1676580
title: Materials Data on PuAl3Pd2 by Materials Project

description: PuPd2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All Pu–Pd bond lengths are 3.15 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Pu and six equivalent Al atoms. All Pd–Al bond lengths are 2.62 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1676581
title: Materials Data on Zr3Ta by Materials Project

description: Zr3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ta atoms to form ZrZr8Ta4 cuboctahedra that share corners with twelve equivalent ZrZr8Ta4 cuboctahedra, edges with eight equivalent TaZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ta4 cuboctahedra, faces with four equivalent TaZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ta4 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å. All Zr–Ta bond lengths are 3.15 Å. Ta is bonded to twelve equivalent Zr atoms to form TaZr12 cuboctahedra that share corners with twelve equivalent TaZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ta4 cuboctahedra, faces with six equivalent TaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ta4 cuboctahedra.
DOI: 10.17188/1676582
title: Materials Data on Sr3LaGaCo2O9 by Materials Project

description: Sr3LaCo2GaO9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.38 Å) and four longer (2.59 Å) Sr–O bond lengths. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.89 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.77 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.86 Å) and five longer (2.04 Å) Co–O bond length. Ga3+ is bonded to five O2- atoms to form distorted corner-sharing GaO5 square pyramids. There is one shorter (1.85 Å) and four longer (2.06 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Co3+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ga2 octahedra. The corner-sharing octahedral tilt angles are 22°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Co2 octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1676585
title: Materials Data on Ca2Al4Si4O17 by Materials Project

description: Ca2Al4Si4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form distorted edge-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Al atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1676586
title: Materials Data on ErFe2 by Materials Project

description: ErFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.99–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeEr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded to six equivalent Er and six Fe atoms to form a mixture of corner, edge, and face-sharing FeEr6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.58 Å) Fe–Fe bond lengths.
DOI: 10.17188/1676587
title: Materials Data on HoAsSe by Materials Project

description: HoAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Ho–As bond distances ranging from 3.06–3.15 Å. There are four shorter (2.89 Å) and one longer (3.02 Å) Ho–Se bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent As1- atoms. There are two shorter (2.58 Å) and two longer (2.96 Å) As–As bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Ho3+ atoms.
DOI: 10.17188/1676588
title: Materials Data on Nd2CoSn4 by Materials Project

description: Nd2CoSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.29–3.45 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All Nd–Co bond lengths are 3.59 Å. There are a spread of Nd–Sn bond distances ranging from 3.35–3.67 Å. Co is bonded in a 5-coordinate geometry to four equivalent Nd and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.52 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and two equivalent Co atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six Nd, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms.
DOI: 10.17188/1676589
title: Materials Data on Sr3Cr2O7 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: 10.17188/1676590
title: Materials Data on Cu3As 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: 10.17188/1676591
title: Materials Data on EuAl by Materials Project

description: EuAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 4-coordinate geometry to five Eu and eight Al atoms. There are a spread of Eu–Eu bond distances ranging from 3.43–3.66 Å. There are a spread of Eu–Al bond distances ranging from 3.26–3.48 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to two equivalent Eu and six Al atoms. There are a spread of Eu–Al bond distances ranging from 3.21–3.40 Å. In the third Eu site, Eu is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Eu–Al bond distances ranging from 3.45–3.55 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to seven Eu and five Al atoms to form a mixture of corner, edge, and face-sharing AlEu7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Eu and three Al atoms. The Al–Al bond length is 2.71 Å. In the third Al site, Al is bonded in a distorted q6 geometry to eight Eu and two equivalent Al atoms.
DOI: 10.17188/1676593
title: Materials Data on Y2TiSnO7 by Materials Project

description: Y2TiSnO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.53 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent SnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are four shorter (2.07 Å) and two longer (2.08 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra and an edgeedge with one OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Ti4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OY2Sn2 tetrahedra.
DOI: 10.17188/1676594
title: Materials Data on Li3VOF5 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: 10.17188/1676595
title: Materials Data on Fe3Pb4BrO8 by Materials Project

description: Fe3Pb4O8Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.06 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.12 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.69 Å) and four longer (2.83 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Br bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four equivalent Pb2+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.
DOI: 10.17188/1676596
title: Materials Data on U6Cu3Ni3Sb8 by Materials Project

description: U6Ni3Cu3Sb8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.24–3.35 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.22–3.35 Å. In the third U3+ site, U3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.23–3.35 Å. In the fourth U3+ site, U3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.24–3.34 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ni–Sb bond lengths. In the second Ni1+ site, Ni1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ni–Sb bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. All Cu–Sb bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are one shorter (2.66 Å) and three longer (2.67 Å) Cu–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six U3+, one Ni1+, and two Cu1+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six U3+, two Ni1+, and one Cu1+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six U3+, one Ni1+, and two Cu1+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six U3+, two Ni1+, and one Cu1+ atom.
DOI: 10.17188/1676597
title: Materials Data on Cd(BrO4)2 by Materials Project

description: Cd(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Cd(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Cd is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cd and one Br atom. The O–Br bond length is 1.70 Å. In the second O site, O is bonded in a single-bond geometry to one Cd atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.69 Å. In the fifth O site, O is bonded in a water-like geometry to one Cd and one Br atom. The O–Br bond length is 1.70 Å. In the sixth O site, O is bonded in a distorted water-like geometry to one Cd and one Br atom. The O–Br bond length is 1.68 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.72 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1676598
title: Materials Data on YMg3 by Materials Project

description: YMg3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.20 Å) and two longer (3.21 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Y atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form a mixture of corner and face-sharing MgY4Mg8 cuboctahedra. There are two shorter (3.55 Å) and two longer (3.60 Å) Mg–Y bond lengths. Y is bonded in a 12-coordinate geometry to twelve Mg atoms.
DOI: 10.17188/1676599
title: Materials Data on Fe3OF5 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