cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719703
title: Materials Data on Cr(PO3)5 by Materials Project

description: Cr(PO3)5 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cr(PO3)5 sheet oriented in the (0, 1, 0) direction. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1719704
title: Materials Data on Ca2MgHg by Materials Project

description: Ca2MgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2MgHg ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Mg and one Hg atom. The Ca–Mg bond length is 3.62 Å. The Ca–Hg bond length is 3.37 Å. Mg is bonded in a linear geometry to two equivalent Ca atoms. Hg is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1719705
title: Materials Data on CuAg10(PbO4)3 by Materials Project

description: Ag10Cu(PbO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.33 Å. In the fifth Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.33 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with three PbO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share an edgeedge with one PbO6 octahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.30 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share an edgeedge with one CuO6 octahedra and edges with two equivalent PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form OCuAg2Pb tetrahedra that share corners with eleven OAg2Pb2 tetrahedra and an edgeedge with one OCuAg2Pb tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form a mixture of corner and edge-sharing OCuAg2Pb tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form a mixture of corner and edge-sharing OCuAg2Pb tetrahedra. In the sixth O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra.
DOI: 10.17188/1719706
title: Materials Data on YFe2 by Materials Project

description: YFe2 is Cubic Laves structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.00 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are eight shorter (3.01 Å) and four longer (3.02 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.04 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.05 Å. In the fifth Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.03 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.58 Å. In the third Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are two shorter (2.55 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. There are one shorter (2.53 Å) and four longer (2.58 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Y and six Fe atoms to form a mixture of face, edge, and corner-sharing FeY6Fe6 cuboctahedra. The Fe–Fe bond length is 2.63 Å.
DOI: 10.17188/1719707
title: Materials Data on Fe(BO)6 by Materials Project

description: FeB6O6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FeB6O6 sheet oriented in the (0, 0, 1) direction. Fe is bonded in a hexagonal bipyramidal geometry to four equivalent B and four equivalent O atoms. All Fe–B bond lengths are 2.12 Å. All Fe–O bond lengths are 2.32 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.45 Å) B–O bond length. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one Fe and two O atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) B–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to three B atoms.
DOI: 10.17188/1719708
title: Materials Data on Ac3Tm by Materials Project

description: Ac3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Tm atoms to form AcAc8Tm4 cuboctahedra that share corners with four equivalent TmAc12 cuboctahedra, corners with fourteen equivalent AcAc8Tm4 cuboctahedra, edges with six equivalent TmAc12 cuboctahedra, edges with twelve equivalent AcAc8Tm4 cuboctahedra, faces with four equivalent TmAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Tm4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.82–3.98 Å. There are two shorter (3.85 Å) and two longer (3.90 Å) Ac–Tm bond lengths. Tm is bonded to twelve equivalent Ac atoms to form TmAc12 cuboctahedra that share corners with six equivalent TmAc12 cuboctahedra, corners with twelve equivalent AcAc8Tm4 cuboctahedra, edges with eighteen equivalent AcAc8Tm4 cuboctahedra, faces with eight equivalent TmAc12 cuboctahedra, and faces with twelve equivalent AcAc8Tm4 cuboctahedra.
DOI: 10.17188/1719709
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to four equivalent Mg and seven equivalent Y atoms. There are two shorter (3.35 Å) and two longer (3.46 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.42 Å. Y is bonded to seven equivalent Mg and five equivalent Y atoms to form a mixture of distorted edge, face, and corner-sharing YY5Mg7 cuboctahedra. There are two shorter (3.46 Å) and three longer (3.53 Å) Y–Y bond lengths.
DOI: 10.17188/1719710
title: Materials Data on MgZn(Cl2O3)2 by Materials Project

description: MgZn(O3Cl2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgZn(O3Cl2)2 sheet oriented in the (1, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.28 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.32 Å. Zn is bonded in a distorted see-saw-like geometry to two O and two equivalent Cl atoms. There are one shorter (1.85 Å) and one longer (2.21 Å) Zn–O bond lengths. There are one shorter (2.28 Å) and one longer (2.35 Å) Zn–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a water-like geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Zn, and one Cl atom. The O–Cl bond length is 1.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zn atoms.
DOI: 10.17188/1719711
title: Materials Data on Lu3Ga5Co by Materials Project

description: Lu3CoGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to one Co and ten Ga atoms. The Lu–Co bond length is 2.78 Å. There are a spread of Lu–Ga bond distances ranging from 2.93–3.22 Å. Co is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ga atoms. All Co–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Lu, two equivalent Co, and four Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaLu6Ga4Co2 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.73 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ga atoms.
DOI: 10.17188/1719712
title: Materials Data on Li5(FeO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1719713
title: Materials Data on DyH9C5(NO4)2 by Materials Project

description: DyH4(CO2)4CN2H5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of four iminomethanaminium molecules and one DyH4(CO2)4 framework. In the DyH4(CO2)4 framework, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.47 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom.
DOI: 10.17188/1719714
title: Materials Data on Sr2ScBiO6 by Materials Project

description: Sr2ScBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent BiO6 octahedra. All Sr–O bond lengths are 2.95 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.08 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Sc3+, and one Bi5+ atom.
DOI: 10.17188/1719715
title: Materials Data on Li15(FeO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1719716
title: Materials Data on PrClO2 by Materials Project

description: PrO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. There are two shorter (2.93 Å) and one longer (2.98 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Pr atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Pr atoms. Cl is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms.
DOI: 10.17188/1719717
title: Materials Data on CsMoF7 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: 10.17188/1719718
title: Materials Data on CdInAg2 by Materials Project

description: Ag2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ag2CdIn ribbons oriented in the (1, 0, 0) direction. Ag is bonded in a linear geometry to one Cd and one In atom. The Ag–Cd bond length is 2.74 Å. The Ag–In bond length is 2.73 Å. Cd is bonded in a linear geometry to two equivalent Ag atoms. In is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1719719
title: Materials Data on Tb(CuSe)3 by Materials Project

description: Tb(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Se2- atoms to form TbSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent TbSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Tb–Se bond lengths are 2.87 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TbSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TbSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Cu–Se bond distances ranging from 2.43–2.50 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1719720
title: Materials Data on MnSiO3 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: 10.17188/1719721
title: Materials Data on ThCo3 by Materials Project

description: ThCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to twelve Co atoms. There are a spread of Th–Co bond distances ranging from 2.87–3.30 Å. In the second Th site, Th is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.21 Å) Th–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Th and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTh5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.63 Å. In the second Co site, Co is bonded to three equivalent Th and nine Co atoms to form distorted CoTh3Co9 cuboctahedra that share corners with eighteen CoTh5Co7 cuboctahedra, edges with six equivalent CoTh3Co9 cuboctahedra, and faces with twenty-two CoTh5Co7 cuboctahedra. All Co–Co bond lengths are 2.87 Å. In the third Co site, Co is bonded to six equivalent Th and six equivalent Co atoms to form CoTh6Co6 cuboctahedra that share corners with eighteen CoTh5Co7 cuboctahedra, edges with six equivalent CoTh6Co6 cuboctahedra, and faces with twenty CoTh5Co7 cuboctahedra.
DOI: 10.17188/1719723
title: Materials Data on K2Li3CrO4 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: 10.17188/1719724
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ga atoms to form distorted MgMg4Ga8 cuboctahedra that share edges with four equivalent GaMg8Ga4 cuboctahedra, edges with six equivalent MgMg4Ga8 cuboctahedra, faces with two equivalent MgMg4Ga8 cuboctahedra, and faces with four equivalent GaMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. There are two shorter (3.04 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ga atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ga bond distances ranging from 2.93–3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the second Ga site, Ga is bonded to eight Mg and four equivalent Ga atoms to form distorted GaMg8Ga4 cuboctahedra that share edges with four equivalent MgMg4Ga8 cuboctahedra, edges with six equivalent GaMg8Ga4 cuboctahedra, faces with two equivalent GaMg8Ga4 cuboctahedra, and faces with four equivalent MgMg4Ga8 cuboctahedra.
DOI: 10.17188/1719725
title: Materials Data on LiNi2OF3 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