cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207024
title: Materials Data on HgPbF6 by Materials Project

description: HgPbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Hg–F bond lengths are 2.32 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Pb–F bond lengths are 2.11 Å. F1- is bonded in a bent 150 degrees geometry to one Hg2+ and one Pb4+ atom.
DOI: 10.17188/1207025
title: Materials Data on Ce(SiRu)2 by Materials Project

description: CeRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1207026
title: Materials Data on Sr(InTe2)2 by Materials Project

description: Sr(InTe2)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Sr–Te bond lengths are 3.34 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent In3+ atoms.
DOI: 10.17188/1207027
title: Materials Data on NaVSe2 by Materials Project

description: NaVSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–Se bond lengths are 2.98 Å. V3+ is bonded to six equivalent Se2- atoms to form VSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–Se bond lengths are 2.60 Å. Se2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of corner and edge-sharing SeNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207028
title: Materials Data on NaPF3 by Materials Project

description: NaPF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaPF3 sheet oriented in the (-1, 1, 1) direction. Na is bonded in a distorted T-shaped geometry to three F atoms. There are two shorter (2.18 Å) and one longer (2.32 Å) Na–F bond lengths. P is bonded in a distorted T-shaped geometry to three F atoms. There is one shorter (1.66 Å) and two longer (1.80 Å) P–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Na and one P atom. In the second F site, F is bonded in a linear geometry to one Na and one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one P atom.
DOI: 10.17188/1207029
title: Materials Data on Be(CN)2 by Materials Project

description: Be(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Be(CN)2 clusters. Be2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Be–N bond lengths are 1.69 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Be2+ and one C2+ atom.
DOI: 10.17188/1207030
title: Materials Data on Nd(Sb3Os)4 by Materials Project

description: NdOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.04 Å) Sb–Sb bond lengths.
DOI: 10.17188/1207031
title: Materials Data on Co5RuO8 by Materials Project

description: RuCo5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru6+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Ru–O bond lengths are 2.00 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent RuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.97 Å) and one longer (2.00 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (1.99 Å) and four longer (2.10 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ru6+ and three Co2+ atoms to form distorted OCo3Ru trigonal pyramids that share corners with three equivalent OCo4 tetrahedra, corners with nine equivalent OCo3Ru trigonal pyramids, an edgeedge with one OCo4 tetrahedra, and edges with two equivalent OCo3Ru trigonal pyramids. In the second O2- site, O2- is bonded to four Co2+ atoms to form distorted OCo4 tetrahedra that share corners with three equivalent OCo4 tetrahedra, corners with nine equivalent OCo3Ru trigonal pyramids, and edges with three equivalent OCo3Ru trigonal pyramids.
DOI: 10.17188/1207032
title: Materials Data on Li2HN by Materials Project

description: Li2NH crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent N3- and one H1+ atom to form corner-sharing LiHN3 trigonal pyramids. All Li–N bond lengths are 2.09 Å. The Li–H bond length is 1.76 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent H1+ atoms. The Li–N bond length is 2.07 Å. All Li–H bond lengths are 2.08 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a distorted single-bond geometry to four Li1+ and one N3- atom.
DOI: 10.17188/1207033
title: Materials Data on SmPd3 by Materials Project

description: SmPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing SmPd12 cuboctahedra. All Sm–Pd bond lengths are 2.95 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.
DOI: 10.17188/1207034
title: Materials Data on NdPPd by Materials Project

description: NdPdP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Pd and six equivalent P atoms to form a mixture of face and edge-sharing NdP6Pd6 cuboctahedra. All Nd–Pd bond lengths are 3.14 Å. All Nd–P bond lengths are 3.14 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent P atoms. All Pd–P bond lengths are 2.45 Å. P is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Pd atoms.
DOI: 10.17188/1207036
title: Materials Data on La5TlS8 by Materials Project

description: La5TlS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent TlS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent TlS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.88–3.25 Å. In the second La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent TlS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.94 Å) and four longer (3.07 Å) La–S bond lengths. Tl1+ is bonded to eight S2- atoms to form distorted TlS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.12 Å) and four longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom.
DOI: 10.17188/1207037
title: Materials Data on LiDySe2 by Materials Project

description: LiDySe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent DySe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.93 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths.
DOI: 10.17188/1207038
title: Materials Data on Ta4SnO12 by Materials Project

description: Ta4SnO12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with two equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Ta–O bond lengths are 1.99 Å. Sn4+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share faces with eight equivalent TaO6 octahedra. All Sn–O bond lengths are 2.73 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ and one Sn4+ atom.
DOI: 10.17188/1207039
title: Materials Data on BaUO3 by Materials Project

description: BaUO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. U4+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are two shorter (2.25 Å) and four longer (2.26 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent U4+ atoms.
DOI: 10.17188/1207063
title: Materials Data on Gd2Zr2O7 by Materials Project

description: Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.26 Å) and four longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.74 Å. In the third Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six ZrO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.61 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra.
DOI: 10.17188/1207064
title: Materials Data on ZrUN2 by Materials Project

description: UZrN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U4+ is bonded to six N3- atoms to form UN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.37 Å) and two longer (2.39 Å) U–N bond lengths. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.34 Å) and four longer (2.37 Å) Zr–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third N3- site, N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.37 Å) and one longer (2.39 Å) N–U bond lengths. There are one shorter (2.34 Å) and two longer (2.37 Å) N–Zr bond lengths.
DOI: 10.17188/1207065
title: Materials Data on MnAlCu2 by Materials Project

description: Cu2MnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Mn–Cu bond lengths are 2.56 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Cu–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1207066
title: Materials Data on Sr(YS2)2 by Materials Project

description: SrY2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.91 Å) and four longer (3.13 Å) Sr–S bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.16 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Y3+ atoms.
DOI: 10.17188/1207067
title: Materials Data on Ca3(BO3)2 by Materials Project

description: Ca3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and one B3+ atom.
DOI: 10.17188/1207068
title: Materials Data on Zn(CN)2 by Materials Project

description: Zn(CN)2 is Tungsten structured and crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of two Zn(CN)2 clusters. Zn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.99 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1207069
title: Materials Data on Li2NiF4 by Materials Project

description: Li2NiF4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent NiF6 octahedra. All Li–F bond lengths are 2.05 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni2+ atom.
DOI: 10.17188/1207070
title: Materials Data on HfGaCo2 by Materials Project

description: Co2HfGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Hf–Co bond lengths are 2.61 Å. All Hf–Ga bond lengths are 3.02 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Ga atoms. All Co–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Co atoms.
DOI: 10.17188/1207072
title: Materials Data on Mg(InTe2)2 by Materials Project

description: Mg(InTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to four Te2- atoms to form MgTe4 tetrahedra that share corners with eight equivalent InTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Mg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.
DOI: 10.17188/1207073
title: Materials Data on Y2CdS4 by Materials Project

description: CdY2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent YS6 octahedra. All Y–S bond lengths are 2.75 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.59 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Cd2+ atom.