cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273797
title: Materials Data on Sc by Materials Project

description: Sc crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eleven equivalent Sc atoms. There are a spread of Sc–Sc bond distances ranging from 2.87–3.38 Å.
DOI: 10.17188/1273798
title: Materials Data on KFeF4 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273799
title: Materials Data on Te by Materials Project

description: Te is alpha Selenium structured and crystallizes in the trigonal P3_221 space group. The structure is one-dimensional and consists of one Te ribbon oriented in the (0, 0, 1) direction. Te is bonded in a distorted water-like geometry to two equivalent Te atoms. Both Te–Te bond lengths are 2.89 Å.
DOI: 10.17188/1273800
title: Materials Data on ErNi by Materials Project

description: ErNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–2.90 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1273801
title: Materials Data on Nd(AlGa)2 by Materials Project

description: NdAl2Ga2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Nd–Ga bond lengths are 3.24 Å. All Nd–Al bond lengths are 3.51 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Nd, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.51 Å. All Ga–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Nd and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing AlNd4Ga4 tetrahedra.
DOI: 10.17188/1273802
title: Materials Data on TlSbSe2 by Materials Project

description: TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1273803
title: Materials Data on La5C2I9 by Materials Project

description: La5C2I9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.53 Å) and one longer (2.54 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.46 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and six I1- atoms. The La–C bond length is 2.37 Å. There are a spread of La–I bond distances ranging from 3.19–3.68 Å. In the third La3+ site, La3+ is bonded to two C3- and six I1- atoms to form distorted edge-sharing LaC2I6 hexagonal bipyramids. There are one shorter (2.46 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.61 Å. In the fourth La3+ site, La3+ is bonded in a distorted single-bond geometry to one C3- and five I1- atoms. The La–C bond length is 2.34 Å. There are a spread of La–I bond distances ranging from 3.24–3.55 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.35–3.48 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded to four La3+ atoms to form distorted edge-sharing ILa4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two La3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.
DOI: 10.17188/1273805
title: Materials Data on Tl4CrI6 by Materials Project

description: CrTl4I6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cr2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Cr–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.14 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to one Cr2+ and six equivalent Tl1+ atoms. In the second I1- site, I1- is bonded to one Cr2+ and four equivalent Tl1+ atoms to form distorted corner-sharing ITl4Cr square pyramids.
DOI: 10.17188/1273806
title: Materials Data on Bi2MoO6 (SG:64) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273807
title: Materials Data on Pu2Ni17 by Materials Project

description: Pu2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.89–3.21 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–3.11 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Pu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.72 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Pu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Pu and ten Ni atoms to form NiPu2Ni10 cuboctahedra that share corners with fourteen NiPu2Ni10 cuboctahedra, edges with six equivalent NiPu3Ni9 cuboctahedra, and faces with ten NiPu2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the fourth Ni site, Ni is bonded to three Pu and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPu3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å.
DOI: 10.25919/0rtx-w862
title: Parkes observations for project P1040 semester 2020OCTS_03

description: We have re-processed all the observations in the Parkes pulsar data archive obtained during the first four years of the Parkes multibeam receiver and have discovered two new fast radio bursts (FRBs) and five single pulse candidates (SPCs) from unknown sources, but with Galactic dispersion measures. These signals were only detected in a single beam of the receiver suggesting that they are unlikely to be terrestrial. There are no known pulsars in the pointing direction of the five SPCs and therefore are likely giant pulses from currently unknown pulsars. Using the Ultra Wideband Low (UWL) receiver we have opportunity to detect repeating signals from the two FRBs and to confirm the five SPCs. Our previous observations have obtained new detections for one of these targets and therefore confirming that source. Therefore we propose for more observation in an attempt to confirm the remainder and to study the newly discovered source.
DOI: 10.17188/1273808
title: Materials Data on BaMo2Se2O11 (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273809
title: Materials Data on CrHg6As4Br7 by Materials Project

description: CrHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Br1- atoms to form CrBr6 octahedra that share edges with twelve equivalent HgAs2Br5 pentagonal bipyramids. All Cr–Br bond lengths are 2.53 Å. Hg2+ is bonded to two As+2.75- and five Br1- atoms to form distorted HgAs2Br5 pentagonal bipyramids that share corners with eleven equivalent HgAs2Br5 pentagonal bipyramids, corners with two AsHg3As tetrahedra, edges with two equivalent CrBr6 octahedra, edges with two equivalent HgAs2Br5 pentagonal bipyramids, and faces with two equivalent HgAs2Br5 pentagonal bipyramids. There are one shorter (2.59 Å) and one longer (2.60 Å) Hg–As bond lengths. There are a spread of Hg–Br bond distances ranging from 3.28–3.55 Å. There are two inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. The As–As bond length is 2.49 Å. In the second As+2.75- site, As+2.75- is bonded to three equivalent Hg2+ and one As+2.75- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br5 pentagonal bipyramids and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cr6+ and four equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1273810
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride-like structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two TiCl3 sheets oriented in the (0, 0, 1) direction. Ti3+ is bonded to six equivalent Cl1- atoms to form edge-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.43 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1273811
title: Materials Data on Ce by Materials Project

description: Ce is Copper structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Ce atoms to form a mixture of edge, face, and corner-sharing CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.30–3.36 Å.
DOI: 10.17188/1273812
title: Materials Data on Ag(BCl)6 by Materials Project

description: Ag(BCl)6 is alpha-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ag(BCl)6 clusters. Ag is bonded in a 6-coordinate geometry to six Cl atoms. There are three shorter (2.87 Å) and three longer (2.88 Å) Ag–Cl bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.79 Å. In the second B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Ag and one B atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Ag and one B atom.
DOI: 10.17188/1273813
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of four CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273814
title: Materials Data on Li by Materials Project

description: Li is Tungsten structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Li atoms. All Li–Li bond lengths are 2.97 Å.
DOI: 10.17188/1273815
title: Materials Data on Pr(SiPt)2 by Materials Project

description: Pr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Pt2- atoms. All Pr–Pt bond lengths are 3.28 Å. Pt2- is bonded in a 4-coordinate geometry to four equivalent Pr4+ and four equivalent Si atoms. All Pt–Si bond lengths are 2.49 Å. Si is bonded in a 5-coordinate geometry to four equivalent Pt2- and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1273816
title: Materials Data on PrOs2 by Materials Project

description: PrOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Pr–Os bond distances ranging from 3.17–3.26 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Pr3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. All Os–Os bond lengths are 2.79 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Pr3+ and six Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.76 Å) Os–Os bond lengths.
DOI: 10.17188/1273817
title: Materials Data on PrCoC2 by Materials Project

description: PrCoC2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight C+2.50- atoms. There are a spread of Pr–C bond distances ranging from 2.75–2.78 Å. Co2+ is bonded in a 4-coordinate geometry to four C+2.50- atoms. There are a spread of Co–C bond distances ranging from 1.95–2.01 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.38 Å. In the second C+2.50- site, C+2.50- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent Co2+, and one C+2.50- atom.
DOI: 10.17188/1273818
title: Materials Data on Nd4MgIr by Materials Project

description: MgNd4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.44–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Nd–Ir bond lengths are 2.92 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 2.92 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Nd–Ir bond lengths are 3.62 Å. Ir is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1273819
title: Materials Data on LiCa9Mn(PO4)7 (SG:161) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273820
title: Materials Data on NbRh by Materials Project

description: NbRh is Tetraauricupride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to eight Rh atoms. There are a spread of Nb–Rh bond distances ranging from 2.76–2.88 Å. In the second Nb site, Nb is bonded to eight Rh atoms to form a mixture of distorted edge, corner, and face-sharing NbRh8 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.84 Å) Nb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Nb atoms to form a mixture of distorted edge, corner, and face-sharing RhNb8 cuboctahedra. In the second Rh site, Rh is bonded in a 12-coordinate geometry to eight Nb atoms.
DOI: 10.17188/1273821
title: Materials Data on Li2AgSn by Materials Project

description: AgLi2Sn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six equivalent Ag and four equivalent Sn atoms to form distorted LiAg6Sn4 tetrahedra that share corners with twelve equivalent SnLi4Ag4 tetrahedra, corners with eighteen LiAg4 tetrahedra, faces with four equivalent SnLi4Ag4 tetrahedra, and faces with sixteen LiAg6Sn4 tetrahedra. All Li–Ag bond lengths are 3.30 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted LiAg4 tetrahedra that share corners with four equivalent SnLi4Ag4 tetrahedra, corners with twenty-four LiAg6Sn4 tetrahedra, edges with six equivalent SnLi4Ag4 tetrahedra, and faces with four equivalent LiAg6Sn4 tetrahedra. All Li–Ag bond lengths are 2.86 Å. Ag is bonded in a 4-coordinate geometry to ten Li and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.86 Å. Sn is bonded to four equivalent Li and four equivalent Ag atoms to form distorted SnLi4Ag4 tetrahedra that share corners with sixteen LiAg6Sn4 tetrahedra, edges with six equivalent LiAg4 tetrahedra, edges with twelve equivalent SnLi4Ag4 tetrahedra, and faces with four equivalent LiAg6Sn4 tetrahedra.
DOI: 10.17188/1273822
title: Materials Data on TmInPd2 by Materials Project

description: TmPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tm–Pd bond lengths are 2.92 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Pd–In bond lengths are 2.92 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1273823
title: Materials Data on KCr2PbF9 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1273824
title: Materials Data on Tb4MgIr by Materials Project

description: MgTb4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.33–3.56 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 2.83 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Tb–Ir bond lengths are 3.53 Å. In the third Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ir atoms. All Tb–Ir bond lengths are 2.84 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1273825
title: Materials Data on Ga(SbBr)4 by Materials Project

description: (Sb)4GaBr4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of thirty-two antimony molecules and eight GaBr4 clusters. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Ga–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1273826
title: Materials Data on MnSiNi by Materials Project

description: MnNiSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to five equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi5 trigonal bipyramids. There are three shorter (2.35 Å) and two longer (2.43 Å) Mn–Si bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ni–Si bond lengths are 2.64 Å. Si4- is bonded to five equivalent Mn2+ and six equivalent Ni2+ atoms to form a mixture of distorted corner and face-sharing SiMn5Ni6 trigonal bipyramids.
DOI: 10.17188/1273827
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride-like structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one TiCl3 sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to six equivalent Cl1- atoms to form edge-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.43 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1273828
title: Materials Data on Ca2VBiO6 (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations