cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287614
title: Materials Data on LiSnPd2 by Materials Project

description: LiPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Li–Pd bond lengths are 2.75 Å. All Li–Sn bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Pd atoms.
DOI: 10.17188/1287615
title: Materials Data on P by Materials Project

description: P is alpha As structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. P is bonded in a 6-coordinate geometry to six equivalent P atoms. There are a spread of P–P bond distances ranging from 2.27–2.82 Å.
DOI: 10.17188/1287616
title: Materials Data on CeZn3Cu2 by Materials Project

description: CeCu2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent Cu and twelve equivalent Zn atoms. All Ce–Cu bond lengths are 3.02 Å. All Ce–Zn bond lengths are 3.36 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe4Zn4Cu4 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.
DOI: 10.17188/1287618
title: Materials Data on U(Al2Cu)4 by Materials Project

description: UCu4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All U–Cu bond lengths are 3.37 Å. There are four shorter (3.06 Å) and eight longer (3.18 Å) U–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.54 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.85 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and four equivalent Al atoms.
DOI: 10.17188/1287619
title: Materials Data on Ba3Nb2ZnO9 by Materials Project

description: Ba3ZnNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.94 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.12 Å) Nb–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1287620
title: Materials Data on Nb6Co7 by Materials Project

description: Co7Nb6 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 Co atoms. There are a spread of Nb–Nb bond distances ranging from 2.83–3.14 Å. There are three shorter (2.73 Å) and three longer (2.80 Å) Nb–Co bond lengths. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.75 Å) and three longer (2.88 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.67–2.99 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Co atoms. The Nb–Nb bond length is 2.68 Å. All Nb–Co bond lengths are 2.66 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nb and six equivalent Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb7Co5 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb7Co5 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to seven Nb and five Co atoms to form CoNb7Co5 cuboctahedra that share corners with fifteen CoNb6Co6 cuboctahedra, edges with five equivalent CoNb7Co5 cuboctahedra, and faces with thirteen CoNb6Co6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths.
DOI: 10.17188/1287621
title: Materials Data on Ba2YNbO6 by Materials Project

description: YBa2NbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.03 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.26 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Nb5+ atom.
DOI: 10.17188/1287622
title: Materials Data on K3NaP2(O3F)2 by Materials Project

description: K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. F1- is bonded in a distorted linear geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1287623
title: Materials Data on K4SnO4 by Materials Project

description: K4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.81 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with three equivalent KO5 square pyramids, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO5 square pyramids, corners with four equivalent SnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.66–2.71 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, edges with two equivalent KO5 square pyramids, edges with two equivalent SnO4 tetrahedra, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (1.99 Å) and three longer (2.01 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–30°. In the second O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–30°. In the third O2- site, O2- is bonded to five K1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–19°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom.
DOI: 10.17188/1287624
title: Materials Data on SeO2 by Materials Project

description: SeO2 crystallizes in the tetragonal P4_2/mbc space group. The structure is one-dimensional and consists of four SeO2 ribbons oriented in the (0, 0, 1) direction. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.65 Å) and two longer (1.84 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms.
DOI: 10.17188/1287625
title: Materials Data on P4S5 by Materials Project

description: P4S5 is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two tetraphosphorus pentasulfide molecules. there are three inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) P–S bond lengths. In the second P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) P–S bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two P+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms.
DOI: 10.17188/1287626
title: Materials Data on ZnAs2 by Materials Project

description: ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. In the fourth As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra.
DOI: 10.17188/1287627
title: Materials Data on CaGaN by Materials Project

description: CaGaN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaGaN sheet oriented in the (0, 0, 1) direction. Ca is bonded to five equivalent N atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.41 Å) and four longer (2.55 Å) Ca–N bond lengths. Ga is bonded in a single-bond geometry to one N atom. The Ga–N bond length is 1.86 Å. N is bonded to five equivalent Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedral tilt angles are 8°.
DOI: 10.17188/1287628
title: Materials Data on Nd(PO3)3 by Materials Project

description: Nd(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.72 Å. There are two inequivalent P5+ sites. In the first 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 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one P5+ atom.
DOI: 10.17188/1287629
title: Materials Data on Te8Rh3 by Materials Project

description: Rh3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Rh–Te bond distances ranging from 2.68–2.71 Å. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Rh+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Rh+3.33+ atoms.
DOI: 10.17188/1287630
title: Materials Data on BaSi2 by Materials Project

description: BaSi2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are six shorter (3.41 Å) and two longer (3.44 Å) Ba–Si bond lengths. Si is bonded in a 7-coordinate geometry to four equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å.
DOI: 10.17188/1287631
title: Materials Data on ScUS3 by Materials Project

description: UScS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–3.15 Å. Sc3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.51 Å) and four longer (2.60 Å) Sc–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent U3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SSc2U2 tetrahedra.
DOI: 10.17188/1287632
title: Materials Data on Tl2GeS3 by Materials Project

description: Tl2GeS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.98 Å. Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Tl1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1287633
title: Materials Data on Li2Pd by Materials Project

description: Li2Pd crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent Pd atoms. There are three shorter (2.44 Å) and two longer (2.74 Å) Li–Li bond lengths. All Li–Pd bond lengths are 2.80 Å. Pd is bonded to twelve equivalent Li and two equivalent Pd atoms to form a mixture of distorted edge, face, and corner-sharing PdLi12Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.74 Å.
DOI: 10.17188/1287634
title: Materials Data on PPdS by Materials Project

description: PdPS crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two PdPS sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to two equivalent P2- and two equivalent S2- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Pd–P bond lengths. Both Pd–S bond lengths are 2.38 Å. P2- is bonded to two equivalent Pd4+, one P2-, and one S2- atom to form distorted corner-sharing PPPd2S tetrahedra. The P–P bond length is 2.24 Å. The P–S bond length is 2.13 Å. S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd4+ and one P2- atom.
DOI: 10.17188/1287635
title: Materials Data on Dy3Ni2 by Materials Project

description: Dy3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Dy3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Dy–Ni bond lengths. In the second Dy site, Dy is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Dy–Ni bond lengths. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Dy and one Ni atom. The Ni–Ni bond length is 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Dy and two Ni atoms. The Ni–Ni bond length is 2.66 Å.
DOI: 10.17188/1287636
title: Materials Data on LaB4 by Materials Project

description: LaB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of La–B bond distances ranging from 2.81–3.14 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent La and five B atoms. There is one shorter (1.72 Å) and four longer (1.79 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent La and five B atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent La and three B atoms. The B–B bond length is 1.84 Å.
DOI: 10.17188/1287638
title: Materials Data on Sc2SO2 by Materials Project

description: Sc2SO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Sc–S bond lengths are 2.73 Å. There are three shorter (2.11 Å) and one longer (2.18 Å) Sc–O bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Sc3+ atoms. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra.
DOI: 10.17188/1287639
title: Materials Data on K2Te3 by Materials Project

description: K2Te3 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of K–Te bond distances ranging from 3.56–3.96 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to six equivalent K and one Te atom. The Te–Te bond length is 2.89 Å. In the second Te site, Te is bonded in a 7-coordinate geometry to six equivalent K and one Te atom. The Te–Te bond length is 2.89 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to four equivalent K and two Te atoms.