cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696973
title: Materials Data on Ba3Dy by Materials Project

description: Ba3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Dy atoms to form distorted BaBa8Dy4 cuboctahedra that share corners with four equivalent DyBa12 cuboctahedra, corners with fourteen equivalent BaBa8Dy4 cuboctahedra, edges with six equivalent DyBa12 cuboctahedra, edges with twelve equivalent BaBa8Dy4 cuboctahedra, faces with four equivalent DyBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Dy4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.06–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Dy bond lengths. Dy is bonded to twelve equivalent Ba atoms to form DyBa12 cuboctahedra that share corners with six equivalent DyBa12 cuboctahedra, corners with twelve equivalent BaBa8Dy4 cuboctahedra, edges with eighteen equivalent BaBa8Dy4 cuboctahedra, faces with eight equivalent DyBa12 cuboctahedra, and faces with twelve equivalent BaBa8Dy4 cuboctahedra.
DOI: 10.17188/1696974
title: Materials Data on SnSe by Materials Project

description: SnSe crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two SnSe ribbons oriented in the (0, 1, 0) direction. Sn2+ is bonded in a T-shaped geometry to three equivalent Se2- atoms. There are one shorter (2.77 Å) and two longer (2.91 Å) Sn–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.
DOI: 10.17188/1696975
title: Materials Data on ReNCl4 by Materials Project

description: ReNCl4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ReNCl4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.28–2.42 Å. In the second Re7+ site, Re7+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.40 Å) Re–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.14–3.65 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to three N3- atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re7+ atoms.
DOI: 10.17188/1696976
title: Materials Data on ZnGeAs2 by Materials Project

description: ZnGeAs2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent GeAs4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.56 Å) Zn–As bond lengths. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with six equivalent ZnAs4 tetrahedra and corners with six equivalent GeAs4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.57 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Zn2+ and one Ge4+ atom to form corner-sharing AsZn3Ge tetrahedra. In the second As3- site, As3- is bonded to one Zn2+ and three equivalent Ge4+ atoms to form corner-sharing AsZnGe3 tetrahedra.
DOI: 10.17188/1696979
title: Materials Data on KIO3 by Materials Project

description: KIO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.38 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.32 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.04–3.46 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.80 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.71 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1696980
title: Materials Data on Sr4Hf3TiO12 by Materials Project

description: Sr4Hf3TiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.19 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are two shorter (2.07 Å) and four longer (2.08 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–26°. There are four shorter (2.08 Å) and two longer (2.12 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are two shorter (2.06 Å) and four longer (2.09 Å) Hf–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six HfO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Hf4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Hf4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Hf4+, and one Ti4+ atom.
DOI: 10.17188/1696981
title: Materials Data on HfMgHg2 by Materials Project

description: MgHfHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHfHg2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 2.90 Å. Hf is bonded in a linear geometry to two equivalent Hg atoms. Both Hf–Hg bond lengths are 2.89 Å. Hg is bonded in a linear geometry to one Mg and one Hf atom.
DOI: 10.17188/1696983
title: Materials Data on Bi3P3O14 by Materials Project

description: (BiPO4)3O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one BiPO4 framework. In the BiPO4 framework, there are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+4.33+ and one P5+ atom.
DOI: 10.17188/1696984
title: Materials Data on MgAg2 by Materials Project

description: AgAgMg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.91–2.96 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1696985
title: Materials Data on VPNO6 by Materials Project

description: VOPO4NO crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight nitroxyl molecules and four VOPO4 ribbons oriented in the (1, 0, 0) direction. In each VOPO4 ribbon, V4+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.03 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.52 Å) P–O bond length. There are five 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 120 degrees geometry to two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1696986
title: Materials Data on Li7Co5O12 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: 10.17188/1696987
title: Materials Data on MgSc2Ir by Materials Project

description: MgSc2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight equivalent Sc and six equivalent Ir atoms. All Mg–Sc bond lengths are 2.90 Å. All Mg–Ir bond lengths are 3.35 Å. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ir atoms. All Sc–Ir bond lengths are 2.90 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Sc atoms.
DOI: 10.17188/1696989
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.27 Å) and three longer (2.36 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form corner-sharing SZnGa3 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms.
DOI: 10.17188/1696990
title: Materials Data on Lu3Ir by Materials Project

description: Lu3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Lu–Ir bond distances ranging from 2.82–3.15 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Lu–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Lu atoms.
DOI: 10.17188/1696991
title: Materials Data on Nb6Ni7 by Materials Project

description: Ni7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six equivalent Ni atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.13 Å. There are three shorter (2.74 Å) and three longer (2.83 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Nb–Nb bond lengths. There are a spread of Nb–Ni bond distances ranging from 2.71–2.99 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to eight Nb and six equivalent Ni atoms. The Nb–Nb bond length is 2.61 Å. All Nb–Ni bond lengths are 2.68 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Nb and six equivalent Ni atoms to form NiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb7Ni5 cuboctahedra, edges with six equivalent NiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb7Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to seven Nb and five Ni atoms to form NiNb7Ni5 cuboctahedra that share corners with fifteen NiNb6Ni6 cuboctahedra, edges with five equivalent NiNb7Ni5 cuboctahedra, and faces with thirteen NiNb6Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.
DOI: 10.17188/1696992
title: Materials Data on Yb2ZnSe4 by Materials Project

description: Yb2ZnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent YbSe6 octahedra. All Yb–Se bond lengths are 2.90 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Zn–Se bond lengths are 2.48 Å. Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb3+ and one Zn2+ atom.
DOI: 10.17188/1696993
title: Materials Data on Co2NiN2 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: 10.17188/1696994
title: Materials Data on Be5Co by Materials Project

description: Be5Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a 4-coordinate geometry to twelve equivalent Be and four equivalent Co atoms. All Be–Be bond lengths are 2.39 Å. All Be–Co bond lengths are 2.50 Å. In the second Be site, Be is bonded to nine Be and three equivalent Co atoms to form a mixture of corner, edge, and face-sharing BeBe9Co3 cuboctahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Be–Be bond lengths. All Be–Co bond lengths are 2.39 Å. Co is bonded in a 12-coordinate geometry to sixteen Be atoms.
DOI: 10.17188/1696995
title: Materials Data on MnO3 by Materials Project

description: MnO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.84 Å) and four longer (2.12 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mn atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mn and one O atom. The O–O bond length is 1.37 Å.
DOI: 10.17188/1696996
title: Materials Data on CsNaC2 by Materials Project

description: CsNaC2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five C1- atoms. There are a spread of Cs–C bond distances ranging from 3.41–3.50 Å. Na1+ is bonded in a 2-coordinate geometry to six C1- atoms. There are a spread of Na–C bond distances ranging from 2.56–2.82 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, two equivalent Na1+, and one C1- atom. The C–C bond length is 1.27 Å. In the second C1- site, C1- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Na1+, and one C1- atom.
DOI: 10.17188/1696997
title: Materials Data on CsMg6BO8 by Materials Project

description: CsMg6BO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with four equivalent CsO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.54 Å) and two longer (2.65 Å) Cs–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CsO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.54 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.54 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 1.91–2.62 Å. B3+ is bonded in a linear geometry to two equivalent O2- atoms. Both B–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, four equivalent Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent Cs1+ and four Mg2+ atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four Mg2+ atoms.
DOI: 10.17188/1696998
title: Materials Data on DyCo4B by Materials Project

description: DyCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Dy–Co bond lengths are 2.88 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Dy–Co bond lengths are 2.89 Å. All Dy–B bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Dy, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Co atoms.