cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192046
title: Materials Data on K3DySi2O7 by Materials Project

description: K3DySi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.78 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.94 Å) and three longer (3.02 Å) K–O bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Dy–O bond lengths are 2.30 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Dy–O bond lengths are 2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra, a cornercorner with one DyO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Dy3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Dy3+, and one Si4+ atom.
DOI: 10.17188/1192047
title: Materials Data on K3HoSi2O7 by Materials Project

description: K3HoSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.77 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.01 Å) K–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ho–O bond lengths are 2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ho3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Ho3+, and one Si4+ atom.
DOI: 10.17188/1192049
title: Materials Data on K3ErSi2O7 by Materials Project

description: K3ErSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.77 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.00 Å) K–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.28 Å. In the second Er3+ site, Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Er–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Er3+, and one Si4+ atom.
DOI: 10.17188/1192050
title: Materials Data on K3TmSi2O7 by Materials Project

description: K3TmSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.92 Å) and three longer (2.99 Å) K–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent O2- atoms to form distorted TmO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Tm–O bond lengths are 2.27 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Tm–O bond lengths are 2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra, a cornercorner with one TmO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is three shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Tm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Tm3+, and one Si4+ atom.
DOI: 10.17188/1192051
title: Materials Data on K3YbSi2O7 by Materials Project

description: K3YbSi2O7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.76 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 2.83–3.04 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.96 Å) and three longer (3.06 Å) K–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra. All Yb–O bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one YbO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Yb3+, and one Si4+ atom.
DOI: 10.17188/1192052
title: Materials Data on Ca by Materials Project

description: Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.81 Å.
DOI: 10.17188/1192053
title: Materials Data on ErZn by Materials Project

description: ErZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.07 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1192054
title: Materials Data on Dy2B4O9 by Materials Project

description: Dy2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.64 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.67 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms.
DOI: 10.17188/1192055
title: Materials Data on Sr2TmTaO6 by Materials Project

description: Sr2TmTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.93 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are four shorter (2.22 Å) and two longer (2.23 Å) Tm–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Tm3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Tm3+, and one Ta5+ atom.
DOI: 10.17188/1192056
title: Materials Data on Si3Os2 by Materials Project

description: Os2Si3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 7-coordinate geometry to seven Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.54 Å. In the second Os2- site, Os2- is bonded to six Si+1.33+ atoms to form distorted edge-sharing OsSi6 octahedra. There are a spread of Os–Si bond distances ranging from 2.36–2.49 Å. In the third Os2- site, Os2- is bonded in a 8-coordinate geometry to eight Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.41–2.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a 4-coordinate geometry to four Os2- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 5-coordinate geometry to five Os2- atoms. In the third Si+1.33+ site, Si+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms.
DOI: 10.17188/1192057
title: Materials Data on Si3Os2 by Materials Project

description: Os2Si3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 8-coordinate geometry to eight Si+1.33+ atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Os–Si bond lengths. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to six Si+1.33+ atoms. There are four shorter (2.33 Å) and two longer (2.65 Å) Os–Si bond lengths. In the third Os2- site, Os2- is bonded in a 6-coordinate geometry to eight Si+1.33+ atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.89 Å. There are two inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 5-coordinate geometry to five Os2- atoms.
DOI: 10.17188/1192072
title: Materials Data on Ge3Os2 by Materials Project

description: Os2Ge3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Os sites. In the first Os site, Os is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.46–2.63 Å. In the second Os site, Os is bonded to six Ge atoms to form distorted edge-sharing OsGe6 octahedra. There are a spread of Os–Ge bond distances ranging from 2.44–2.57 Å. In the third Os site, Os is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.48–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Os atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Os atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five Os atoms.
DOI: 10.17188/1192073
title: Materials Data on AlAuO2 by Materials Project

description: AuAlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.15 Å. Al3+ is bonded to six equivalent O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded to one Au1+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Au tetrahedra.
DOI: 10.17188/1192074
title: Materials Data on Te2Au by Materials Project

description: AuTe2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 0, 1) direction. Au3+ is bonded to six equivalent Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are two shorter (2.84 Å) and four longer (2.88 Å) Au–Te bond lengths. Te+1.50- is bonded in a 6-coordinate geometry to three equivalent Au3+ atoms.
DOI: 10.17188/1192075
title: Materials Data on LuAl7Au3 by Materials Project

description: LuAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Lu–Au bond lengths are 3.24 Å. There are six shorter (3.32 Å) and six longer (3.36 Å) Lu–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Lu and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Lu and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192076
title: Materials Data on HoAl7Au3 by Materials Project

description: HoAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Ho–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Ho–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Ho and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Ho and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192077
title: Materials Data on NdAl7Au3 by Materials Project

description: NdAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Nd–Au bond lengths are 3.29 Å. There are six shorter (3.34 Å) and six longer (3.40 Å) Nd–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Nd and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.69 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Nd and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192078
title: Materials Data on DyAl7Au3 by Materials Project

description: DyAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Dy–Au bond lengths are 3.26 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Dy–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Dy and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Dy and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192079
title: Materials Data on ErAl7Au3 by Materials Project

description: ErAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Er–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.37 Å) Er–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Er and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Er and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192080
title: Materials Data on YbAl7Au3 by Materials Project

description: YbAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Yb–Au bond lengths are 3.26 Å. There are six shorter (3.36 Å) and six longer (3.37 Å) Yb–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.61–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Yb and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192081
title: Materials Data on SmAl7Au3 by Materials Project

description: SmAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Sm–Au bond lengths are 3.28 Å. There are six shorter (3.33 Å) and six longer (3.39 Å) Sm–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Sm and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.60–2.68 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Sm and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192082
title: Materials Data on TmAl7Au3 by Materials Project

description: TmAu3Al7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Al atoms. All Tm–Au bond lengths are 3.25 Å. There are six shorter (3.32 Å) and six longer (3.36 Å) Tm–Al bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Tm and seven Al atoms. There are a spread of Au–Al bond distances ranging from 2.59–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to two equivalent Tm and three equivalent Au atoms. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192083
title: Materials Data on Nd2MgCu2 by Materials Project

description: MgNd2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Nd and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing MgNd8Cu4 cuboctahedra. All Mg–Nd bond lengths are 3.47 Å. All Mg–Cu bond lengths are 3.12 Å. Nd is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.99 Å) and four longer (3.01 Å) Nd–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Nd, and one Cu atom. The Cu–Cu bond length is 2.68 Å.