cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199456
title: Materials Data on NaAlCl4 by Materials Project

description: NaAlCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.46 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Al3+ atom.
DOI: 10.17188/1199457
title: Materials Data on CsLiCl2 by Materials Project

description: LiClCsCl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to nine Cl1- atoms to form distorted CsCl9 square pyramids that share corners with four equivalent CsCl9 square pyramids, corners with five equivalent LiCl5 trigonal bipyramids, edges with eight equivalent CsCl9 square pyramids, faces with four equivalent CsCl9 square pyramids, and faces with five equivalent LiCl5 trigonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.51–3.84 Å. Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with five equivalent CsCl9 square pyramids, corners with four equivalent LiCl5 trigonal bipyramids, edges with four equivalent LiCl5 trigonal bipyramids, and faces with five equivalent CsCl9 square pyramids. There are one shorter (2.37 Å) and four longer (2.60 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Li1+ atom to form a mixture of distorted edge and corner-sharing ClCs5Li octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Li1+ atoms.
DOI: 10.17188/1199458
title: Materials Data on Rb2CoBr4 by Materials Project

description: Rb2CoBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–4.05 Å. Co2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are three shorter (2.39 Å) and one longer (2.41 Å) Co–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom.
DOI: 10.7302/0sj7-s966
title: Computed tomography voxel dataset for UMMZ:mammals:99103-Desmodus rotundus-Skull
DOI: 10.17188/1199459
title: Materials Data on HfCo2 by Materials Project

description: HfCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Co atoms. All Hf–Co bond lengths are 2.85 Å. Co is bonded to six equivalent Hf and six equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoHf6Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å.
DOI: 10.17188/1199460
title: Materials Data on CuW3Br7 by Materials Project

description: W3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to one W2+ and one Cu1+ atom.
DOI: 10.17188/1199461
title: Materials Data on Sn2Bi2O7 by Materials Project

description: Bi2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sn–O bond lengths are 2.10 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.62 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1199462
title: Materials Data on BaZnCl4 by Materials Project

description: BaZnCl4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.26 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Zn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom.
DOI: 10.17188/1199463
title: Materials Data on PNCl2 by Materials Project

description: PNCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6-hexachloro-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1199464
title: Materials Data on GaSeBr7 by Materials Project

description: GaSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaSeBr7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four Br+0.14- atoms to form GaBr4 tetrahedra that share a cornercorner with one SeBr6 octahedra and an edgeedge with one SeBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–Br bond distances ranging from 2.35–2.39 Å. Se2- is bonded to six Br+0.14- atoms to form distorted SeBr6 octahedra that share a cornercorner with one GaBr4 tetrahedra and an edgeedge with one GaBr4 tetrahedra. There are a spread of Se–Br bond distances ranging from 2.37–3.36 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1199465
title: Materials Data on EuAgBi by Materials Project

description: EuAgBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to six equivalent Ag and six equivalent Bi atoms to form a mixture of edge and face-sharing EuAg6Bi6 cuboctahedra. All Eu–Ag bond lengths are 3.52 Å. All Eu–Bi bond lengths are 3.52 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Bi atoms. All Ag–Bi bond lengths are 2.87 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Ag atoms.
DOI: 10.17188/1199466
title: Materials Data on TbZn2 by Materials Project

description: TbZn2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.07–3.25 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.96 Å.
DOI: 10.17188/1199467
title: Materials Data on Tl3PbI5 by Materials Project

description: Tl3PbI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.46–3.86 Å. In the second Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with four equivalent PbI7 pentagonal bipyramids, an edgeedge with one PbI7 pentagonal bipyramid, edges with two equivalent TlI7 pentagonal bipyramids, and a faceface with one PbI7 pentagonal bipyramid. There are a spread of Tl–I bond distances ranging from 3.54–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. Pb2+ is bonded to seven I1- atoms to form PbI7 pentagonal bipyramids that share corners with four equivalent TlI7 pentagonal bipyramids, an edgeedge with one TlI7 pentagonal bipyramid, edges with two equivalent PbI7 pentagonal bipyramids, and a faceface with one TlI7 pentagonal bipyramid. There are a spread of Pb–I bond distances ranging from 3.18–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second I1- site, I1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ITl5Pb pentagonal pyramids that share corners with three equivalent ITl4Pb2 octahedra, corners with four equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl4Pb2 octahedra, and a faceface with one ITl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ITl4Pb2 octahedra that share corners with four equivalent ITl4Pb2 octahedra, corners with three equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl5Pb pentagonal pyramid, and a faceface with one ITl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–46°. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom.
DOI: 10.17188/1199468
title: Materials Data on Y4CI5 by Materials Project

description: Y4CI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to one C and five I atoms. The Y–C bond length is 2.40 Å. There are a spread of Y–I bond distances ranging from 3.06–3.88 Å. In the second Y site, Y is bonded to two equivalent C and four I atoms to form a mixture of distorted edge and corner-sharing YC2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Y–C bond lengths are 2.57 Å. There are a spread of Y–I bond distances ranging from 3.13–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms.
DOI: 10.17188/1199469
title: Materials Data on Rb2TeBr6 by Materials Project

description: Rb2TeBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent TeBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Te4+ is bonded to six equivalent Br1- atoms to form TeBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All Te–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Te4+ atom.
DOI: 10.17188/1199470
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1199471
title: Materials Data on Sn2SI2 by Materials Project

description: Sn2SI2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of six Sn2SI2 ribbons oriented in the (1, 0, 0) direction. In two of the Sn2SI2 ribbons, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.14 Å) and two longer (3.35 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.65 Å) and two longer (2.79 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In four of the Sn2SI2 ribbons, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.63 Å. There are two shorter (3.07 Å) and two longer (3.39 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.44 Å. In the third Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.11 Å) and two longer (3.38 Å) Sn–I bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.80 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 tetrahedra. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms.
DOI: 10.17188/1199472
title: Materials Data on Ti3Pt by Materials Project

description: Ti3Pt crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Pt atoms. Both Ti–Ti bond lengths are 2.52 Å. All Ti–Pt bond lengths are 2.82 Å. Pt is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing PtTi12 cuboctahedra.
DOI: 10.17188/1199473
title: Materials Data on RbCdCl3 by Materials Project

description: RbCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.38–3.93 Å. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Cd2+ atom.
DOI: 10.17188/1199474
title: Materials Data on Tl4CrI6 by Materials Project

description: CrTl4I6 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Cr–I bond distances ranging from 2.75–3.34 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Tl–I bond distances ranging from 3.41–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–3.93 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cr2+ and four Tl1+ atoms. In the third I1- site, I1- is bonded to one Cr2+ and four Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.
DOI: 10.17188/1199475
title: Materials Data on K4CdCl6 by Materials Project

description: K4CdCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.46 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.68 Å. Cl1- is bonded to five K1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1199476
title: Materials Data on Hg2ClO by Materials Project

description: Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.56 Å) Hg–O bond lengths. There are one shorter (2.61 Å) and one longer (3.31 Å) Hg–Cl bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.32 Å. Both Hg–Cl bond lengths are 2.89 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. There are two shorter (3.25 Å) and two longer (3.40 Å) Hg–Cl bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.50+ atoms.
DOI: 10.17188/1199477
title: Materials Data on MoNCl3 by Materials Project

description: MoNCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MoNCl3 cluster. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.13 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.28–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.30–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.