cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274326
title: Materials Data on Zn3As2 by Materials Project

description: Zn3As2 is Hausmannite-like structured and crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.75 Å. In the third Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.86 Å. In the fourth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.83 Å. In the fifth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.83 Å. In the sixth Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.48–2.83 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.
DOI: 10.17188/1274327
title: Materials Data on TlSn2Br5 by Materials Project

description: TlSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are eight shorter (3.61 Å) and two longer (3.72 Å) Tl–Br bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.79 Å) and two longer (3.12 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrTl2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1274328
title: Materials Data on NbBr5 by Materials Project

description: NbBr5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two tetrabromoniobium molecules.
DOI: 10.17188/1274329
title: Materials Data on TmAu3 by Materials Project

description: TmAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tm3+ is bonded to twelve Au1- atoms to form a mixture of edge, corner, and face-sharing TmAu12 cuboctahedra. There are a spread of Tm–Au bond distances ranging from 2.98–3.08 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Tm3+ atoms. In the second Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1274331
title: Materials Data on Rb2Hg2PdCl8 by Materials Project

description: Rb2PdHg2Cl8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.44–3.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Hg2+ is bonded in a 2-coordinate geometry to five Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.35–3.27 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb3HgPd square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom.
DOI: 10.17188/1274332
title: Materials Data on Fe2Ge by Materials Project

description: Fe2Ge crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Fe is bonded in a 11-coordinate geometry to five equivalent Fe and six equivalent Ge atoms. There are three shorter (2.40 Å) and two longer (2.63 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.74 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Fe and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å.
DOI: 10.17188/1274333
title: Materials Data on GaSe by Materials Project

description: GaSe is black P-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of eight GaSe sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.49 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1274334
title: Materials Data on SiSe2 by Materials Project

description: SiSe2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two SiSe2 ribbons oriented in the (1, 0, 0) direction. Si4+ is bonded to four equivalent Se2- atoms to form edge-sharing SiSe4 tetrahedra. All Si–Se bond lengths are 2.30 Å. Se2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1274335
title: Materials Data on Tm2NiAs2 by Materials Project

description: Tm2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 3.10 Å. There are three shorter (2.88 Å) and three longer (2.95 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Tm–Ni bond lengths are 2.87 Å. There are three shorter (2.85 Å) and three longer (3.02 Å) Tm–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Tm and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. There are two inequivalent As sites. In the first As site, As is bonded to six Tm atoms to form edge-sharing AsTm6 octahedra. In the second As site, As is bonded in a 9-coordinate geometry to six Tm and three equivalent Ni atoms.
DOI: 10.17188/1274336
title: Materials Data on TmNiBi by Materials Project

description: TmNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Tm–Ni bond lengths are 2.78 Å. All Tm–Bi bond lengths are 3.21 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.78 Å. Bi is bonded in a distorted q6 geometry to six equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1274337
title: Materials Data on KTiCl3 by Materials Project

description: KTiCl3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.80 Å. There are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent Cl1- atoms to form face-sharing TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. In the second Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.55 Å) Ti–Cl bond lengths. In the third Ti2+ site, Ti2+ is bonded to six Cl1- atoms to form face-sharing TiCl6 octahedra. There are three shorter (2.49 Å) and three longer (2.56 Å) Ti–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1274338
title: Materials Data on Si2Bi14RhI12 by Materials Project

description: Rh(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two rhodium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.21+ atoms. All Si–Bi bond lengths are 2.90 Å. There are three inequivalent Bi+1.21+ sites. In the first Bi+1.21+ site, Bi+1.21+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.29 Å. In the second Bi+1.21+ site, Bi+1.21+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.73 Å. In the third Bi+1.21+ site, Bi+1.21+ is bonded in a distorted square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.24 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.21+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.21+ atoms.
DOI: 10.17188/1274339
title: Materials Data on LiI by Materials Project

description: LiI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent I1- atoms to form a mixture of face, edge, and corner-sharing LiI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–I bond lengths are 3.01 Å. I1- is bonded to six equivalent Li1+ atoms to form a mixture of distorted edge and corner-sharing ILi6 pentagonal pyramids.
DOI: 10.17188/1274340
title: Materials Data on Ba(NiAs)2 by Materials Project

description: BaNi2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.45 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1274341
title: Materials Data on TlH12C4Br4N5 (SG:14) 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: 10.17188/1274342
title: Materials Data on SrI2 by Materials Project

description: SrI2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form a mixture of distorted corner and edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.33–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted corner and edge-sharing ISr4 trigonal pyramids. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1274343
title: Materials Data on Np3As4 by Materials Project

description: Np3As4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Np4+ is bonded to eight equivalent As3- atoms to form a mixture of distorted edge, corner, and face-sharing NpAs8 hexagonal bipyramids. There are four shorter (2.91 Å) and four longer (2.97 Å) Np–As bond lengths. As3- is bonded to six equivalent Np4+ atoms to form a mixture of distorted edge, corner, and face-sharing AsNp6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1274345
title: Materials Data on Li5VP2(O4F)2 (SG:14) 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: 10.17188/1274346
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of nine 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: 10.17188/1274347
title: Materials Data on Ca3N2 by Materials Project

description: Ca3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.59 Å. In the second Ca2+ site, Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.41 Å) and two longer (2.50 Å) Ca–N bond lengths. N3- is bonded to six Ca2+ atoms to form a mixture of distorted edge, face, and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°.
DOI: 10.17188/1274349
title: Materials Data on K2PtC4(BrN2)2 by Materials Project

description: K2Pt(CN)4Br2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N3- and two equivalent Br1- atoms. There are a spread of K–N bond distances ranging from 2.91–3.39 Å. There are one shorter (3.57 Å) and one longer (3.58 Å) K–Br bond lengths. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Br1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Pt–C bond lengths. Both Pt–Br bond lengths are 2.53 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+3.50+ atom. Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt2- atom.
DOI: 10.17188/1274350
title: Materials Data on U(MnSi)2 by Materials Project

description: UMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.98 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1274351
title: Materials Data on BiBr3 by Materials Project

description: BiBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiBr3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are four shorter (2.90 Å) and two longer (2.91 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1274352
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.99 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four Si atoms. There are two shorter (2.74 Å) and two longer (2.85 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.03 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.48 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1274353
title: Materials Data on SiSe2 by Materials Project

description: SiSe2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of four $l^{1}-selanyl(selanylidene)silicon molecules. Si4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Si–Se bond lengths are 2.09 Å. Se2- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1274354
title: Materials Data on CoH16C4(NCl2)2 by Materials Project

description: (C2H5NH3)2CoCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four CoCl4 clusters. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Co–Cl bond distances ranging from 2.25–2.29 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1274355
title: Materials Data on CdCu2 by Materials Project

description: Cu2Cd is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.56 Å. There are two shorter (2.90 Å) and four longer (2.95 Å) Cu–Cd bond lengths. In the second Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. There are three shorter (2.95 Å) and three longer (2.96 Å) Cu–Cd bond lengths. In the third Cu site, Cu is bonded to six Cu and six Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. There are two shorter (2.91 Å) and four longer (2.95 Å) Cu–Cd bond lengths. There are six inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.91 Å. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.96 Å. There are one shorter (3.05 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. There are three shorter (2.91 Å) and nine longer (2.95 Å) Cd–Cu bond lengths. There are one shorter (3.04 Å) and three longer (3.08 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the fifth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to twelve Cu and four Cd atoms. All Cd–Cu bond lengths are 2.95 Å.
DOI: 10.17188/1274357
title: Materials Data on DyB6 by Materials Project

description: DyB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Dy–B bond lengths are 3.01 Å. B is bonded in a 1-coordinate geometry to four equivalent Dy and five equivalent B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length.
DOI: 10.17188/1274358
title: Materials Data on Y4Sb3 by Materials Project

description: Y4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Sb atoms. There are three shorter (3.09 Å) and three longer (3.30 Å) Y–Sb bond lengths. Sb is bonded to eight equivalent Y atoms to form a mixture of distorted corner, edge, and face-sharing SbY8 hexagonal bipyramids.
DOI: 10.17188/1274359
title: Materials Data on Sr3Li3(NiN)4 by Materials Project

description: Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. In the second Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.65 Å) and one longer (2.71 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent N atoms. All Sr–N bond lengths are 2.82 Å. Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Ni–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to four Sr and two equivalent Ni atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second N site, N is bonded to three Li, one Sr, and two equivalent Ni atoms to form distorted corner-sharing NSrLi3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.