cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204551
title: Materials Data on Li4TaN3 by Materials Project

description: Li4TaN3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.34 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.20 Å) Li–N bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with six LiN4 tetrahedra, and an edgeedge with one LiN4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.03 Å) Ta–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded to six Li1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing NLi6Ta pentagonal bipyramids.
DOI: 10.17188/1204553
title: Materials Data on Ba(CuTe)2 by Materials Project

description: BaCu2Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.66–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.80 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.
DOI: 10.17188/1204554
title: Materials Data on Li8Al3Si5 by Materials Project

description: Li8Al3Si5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Al and one Si atom to form distorted corner-sharing LiAl3Si tetrahedra. All Li–Al bond lengths are 2.71 Å. The Li–Si bond length is 2.67 Å. In the second Li site, Li is bonded to four equivalent Si atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.67 Å. In the third Li site, Li is bonded to four equivalent Si atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.72 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Al–Si bond lengths are 2.69 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Li and three equivalent Al atoms. In the second Si site, Si is bonded in a distorted tetrahedral geometry to four equivalent Li atoms.
DOI: 10.17188/1204555
title: Materials Data on Gd3ReO8 by Materials Project

description: Gd3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.62 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.82–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Re7+ atom.
DOI: 10.17188/1204556
title: Materials Data on BeBr2 by Materials Project

description: BeBr2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two BeBr2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded to four equivalent Br1- atoms to form edge-sharing BeBr4 tetrahedra. All Be–Br bond lengths are 2.20 Å. Br1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1204557
title: Materials Data on BeI2 by Materials Project

description: BeI2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two BeI2 frameworks. Be2+ is bonded to four I1- atoms to form corner-sharing BeI4 tetrahedra. There are a spread of Be–I bond distances ranging from 2.41–2.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1204558
title: Materials Data on Be(N3O7)2 by Materials Project

description: Be(NO3)4(NO)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen nitroxyl molecules and eight Be(NO3)4 clusters. In each Be(NO3)4 cluster, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.68 Å) Be–O bond length. There are two inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N+4.33+ site, N+4.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N+4.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+4.33+ atom.
DOI: 10.17188/1204559
title: Materials Data on Be4N6O19 by Materials Project

description: Be4N6O19 crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three Be4N6O19 clusters. In one of the Be4N6O19 clusters, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In two of the Be4N6O19 clusters, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms.
DOI: 10.17188/1204560
title: Materials Data on U(IO4)2 by Materials Project

description: U(O4I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ and one I5+ atom. The O–I bond length is 2.79 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.55 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.81 Å) and one longer (2.48 Å) O–I bond lengths. I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1204562
title: Materials Data on CaSn2F6 by Materials Project

description: CaSn2F6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.49 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Sn2+ atom.
DOI: 10.17188/1204563
title: Materials Data on ZrTiAs by Materials Project

description: AsTiZr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five equivalent As atoms. There are four shorter (2.79 Å) and one longer (2.87 Å) Zr–As bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ti–As bond lengths are 2.70 Å. As is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Ti atoms.
DOI: 10.17188/1204564
title: Materials Data on BC2N by Materials Project

description: BC2N crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. B3+ is bonded to two equivalent C and two equivalent N3- atoms to form BC2N2 tetrahedra that share corners with four equivalent BC2N2 tetrahedra and corners with eight equivalent CC2N2 tetrahedra. Both B–C bond lengths are 1.58 Å. Both B–N bond lengths are 1.59 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent C and two equivalent N3- atoms to form distorted CC2N2 tetrahedra that share corners with four equivalent CC2N2 tetrahedra and corners with eight equivalent BC2N2 tetrahedra. Both C–C bond lengths are 1.54 Å. Both C–N bond lengths are 1.56 Å. In the second C site, C is bonded to two equivalent B3+ and two equivalent C atoms to form distorted CB2C2 tetrahedra that share corners with four equivalent CB2C2 tetrahedra and corners with eight equivalent NB2C2 tetrahedra. N3- is bonded to two equivalent B3+ and two equivalent C atoms to form NB2C2 tetrahedra that share corners with four equivalent NB2C2 tetrahedra and corners with eight equivalent CB2C2 tetrahedra.
DOI: 10.17188/1204565
title: Materials Data on K6Tl2Sb3 by Materials Project

description: K6Tl2Sb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three Tl1+ and four Sb+2.67- atoms. There are a spread of K–Tl bond distances ranging from 3.71–3.95 Å. There are a spread of K–Sb bond distances ranging from 3.60–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.66 Å) and one longer (3.89 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.67–3.80 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.59–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.66–3.72 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.64 Å) and one longer (3.91 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.60–3.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.63 Å) K–Sb bond lengths. In the seventh K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.70 Å) K–Sb bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six K1+, one Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.77 Å. There are a spread of Tl–Sb bond distances ranging from 3.26–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three K1+, two Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.30 Å. There are a spread of Tl–Sb bond distances ranging from 3.13–3.22 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a distorted q6 geometry to eight K1+ and two Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms.
DOI: 10.17188/1204566
title: Materials Data on HoInCu by Materials Project

description: HoCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.05 Å) Ho–Cu bond lengths. There are two shorter (3.18 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Cu–In bond lengths are 2.81 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Cu–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Cu atoms.
DOI: 10.17188/1204567
title: Materials Data on GaBH6 by Materials Project

description: GaH2BH4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve ac1laync molecules and twelve BH4 clusters. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3- atom. In the second H site, H is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1204568
title: Materials Data on CuAuSe4 by Materials Project

description: AuCuSe4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AuCuSe4 sheet oriented in the (0, 0, 1) direction. Au5+ is bonded in a square co-planar geometry to four Se2- atoms. All Au–Se bond lengths are 2.53 Å. Cu3+ is bonded in a distorted trigonal pyramidal geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Au5+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Cu3+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Au5+ and one Cu3+ atom.
DOI: 10.17188/1204569
title: Materials Data on CeSbTe by Materials Project

description: CeSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. All Ce–Sb bond lengths are 3.35 Å. There are four shorter (3.22 Å) and one longer (3.34 Å) Ce–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.10 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Ce3+ atoms.
DOI: 10.17188/1204570
title: Materials Data on Ce3SiPd5 by Materials Project

description: Ce3Pd5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.97–3.22 Å. The Ce–Si bond length is 3.19 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to ten Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.94–3.43 Å. The Ce–Si bond length is 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to six Ce, four Pd, and one Si atom. There are a spread of Pd–Pd bond distances ranging from 2.91–3.05 Å. The Pd–Si bond length is 2.51 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to six Ce, four equivalent Pd, and two equivalent Si atoms. Both Pd–Si bond lengths are 2.46 Å. Si is bonded in a 9-coordinate geometry to three Ce and six Pd atoms.
DOI: 10.17188/1204571
title: Materials Data on LiMgN by Materials Project

description: LiMgN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with eight equivalent LiN4 tetrahedra, corners with eight equivalent MgN4 tetrahedra, edges with two equivalent LiN4 tetrahedra, and edges with four equivalent MgN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.14–2.42 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with eight equivalent LiN4 tetrahedra, corners with eight equivalent MgN4 tetrahedra, edges with two equivalent MgN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.11–2.18 Å. N3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1204572
title: Materials Data on Dy3S2Cl5 by Materials Project

description: Dy3S2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two equivalent S2- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing DyS2Cl5 pentagonal bipyramids. Both Dy–S bond lengths are 2.72 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–2.97 Å. In the second Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Dy–S bond lengths are 2.76 Å. There are a spread of Dy–Cl bond distances ranging from 2.71–3.25 Å. S2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Dy3+ atoms.