cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289426
title: Materials Data on LuAlO3 by Materials Project

description: LuAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are three shorter (2.17 Å) and six longer (2.63 Å) Lu–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Al–O bond lengths are 1.90 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1289427
title: Materials Data on Zn(AgO2)2 by Materials Project

description: Zn(AgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.08 Å) Ag–O bond lengths. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.98 Å. O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Zn2+ atom.
DOI: 10.17188/1289430
title: Materials Data on Cd(AgO2)2 by Materials Project

description: Cd(AgO2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. Cd2+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Cd–O bond lengths are 2.24 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag3+ and one Cd2+ atom.
DOI: 10.17188/1289431
title: Materials Data on Sc2O3 by Materials Project

description: Sc2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.06 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Sc–O bond lengths are 2.14 Å. O2- is bonded to four Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 trigonal pyramids.
DOI: 10.17188/1289433
title: Materials Data on BCl(OF2)2 by Materials Project

description: BF4ClO2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and four BF4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.40–1.47 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1289434
title: Materials Data on SbTe2F6 by Materials Project

description: SbTe2F6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbTe2F6 ribbon oriented in the (0, 1, 0) direction. Sb2- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 1-coordinate geometry to two equivalent Te4+ and two F1- atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Te–Te bond lengths. There are one shorter (2.80 Å) and one longer (3.00 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb2- and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb2- atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb2- and one Te4+ atom.
DOI: 10.17188/1289435
title: Materials Data on Li2AgF3 by Materials Project

description: Li2AgF3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.05 Å) and three longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.52 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing FLi3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded to six equivalent Li1+ atoms to form a mixture of corner and edge-sharing FLi6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1289436
title: Materials Data on NaCuO2 by Materials Project

description: NaCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.
DOI: 10.17188/1289437
title: Materials Data on Er2TeO2 by Materials Project

description: Er2TeO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and four equivalent O2- atoms. All Er–Te bond lengths are 3.14 Å. There are one shorter (2.26 Å) and three longer (2.31 Å) Er–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Er3+ atoms. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1289438
title: Materials Data on HoCuO2 by Materials Project

description: HoCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.29 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. O2- is bonded to three equivalent Ho3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OHo3Cu tetrahedra.
DOI: 10.17188/1289439
title: Materials Data on USiS by Materials Project

description: USiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 5-coordinate geometry to four equivalent Si4- and five equivalent S2- atoms. All U–Si bond lengths are 3.02 Å. There are four shorter (2.70 Å) and one longer (2.81 Å) U–S bond lengths. Si4- is bonded to four equivalent U6+ and four equivalent Si4- atoms to form distorted SiU4Si4 hexagonal bipyramids that share corners with four equivalent SiU4Si4 hexagonal bipyramids, corners with twelve equivalent SU5 square pyramids, edges with four equivalent SiU4Si4 hexagonal bipyramids, edges with four equivalent SU5 square pyramids, and faces with four equivalent SiU4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.66 Å. S2- is bonded to five equivalent U6+ atoms to form distorted SU5 square pyramids that share corners with twelve equivalent SiU4Si4 hexagonal bipyramids, corners with four equivalent SU5 square pyramids, edges with four equivalent SiU4Si4 hexagonal bipyramids, and edges with eight equivalent SU5 square pyramids.
DOI: 10.17188/1289440
title: Materials Data on Tm2SeO2 by Materials Project

description: Tm2SeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Tm–Se bond lengths are 3.27 Å. All Tm–O bond lengths are 2.19 Å. Se2- is bonded in a distorted body-centered cubic geometry to eight equivalent Tm3+ atoms. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra.
DOI: 10.17188/1289441
title: Materials Data on HfZrO4 by Materials Project

description: HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.
DOI: 10.17188/1289442
title: Materials Data on GdYO2 by Materials Project

description: GdYO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent O atoms. Both Gd–O bond lengths are 2.23 Å. Y is bonded to six equivalent O atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.34 Å. O is bonded to one Gd and three equivalent Y atoms to form a mixture of edge and corner-sharing OGdY3 tetrahedra.
DOI: 10.17188/1289443
title: Materials Data on Na3(CuO2)2 by Materials Project

description: Na3Cu2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.26–2.35 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with four equivalent NaO4 tetrahedra. There are four shorter (2.34 Å) and two longer (2.84 Å) Na–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing ONa3Cu2 square pyramids.
DOI: 10.17188/1289444
title: Materials Data on BaLaBr5 by Materials Project

description: BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.
DOI: 10.17188/1289445
title: Materials Data on NbNO by Materials Project

description: NbON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are two shorter (2.05 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Nb–N bond distances ranging from 2.00–2.29 Å. There are one shorter (1.93 Å) and one longer (2.16 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.
DOI: 10.17188/1289446
title: Materials Data on Li5SbS by Materials Project

description: Li5SbS crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.98 Å. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Sb3- and one S2- atom. Both Li–Sb bond lengths are 2.72 Å. The Li–S bond length is 2.35 Å. In the third Li1+ site, Li1+ is bonded to one Sb3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.81 Å. There are a spread of Li–S bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sb3- atoms. There are a spread of Li–Sb bond distances ranging from 2.84–3.24 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent Sb3- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are two shorter (2.82 Å) and one longer (3.02 Å) Li–Sb bond lengths. The Li–S bond length is 2.53 Å. Sb3- is bonded in a 11-coordinate geometry to eleven Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1289448
title: Materials Data on Ca(CuO)2 by Materials Project

description: CaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.27 Å) and four longer (2.67 Å) Ca–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids.
DOI: 10.17188/1289449
title: Materials Data on SmYO2 by Materials Project

description: SmYO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent O atoms to form distorted edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.40 Å. Y is bonded in a linear geometry to two equivalent O atoms. Both Y–O bond lengths are 2.19 Å. O is bonded to three equivalent Sm and one Y atom to form a mixture of edge and corner-sharing OSm3Y tetrahedra.
DOI: 10.17188/1289450
title: Materials Data on ZrBrO by Materials Project

description: ZrOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrOBr sheets oriented in the (0, 0, 1) direction. Zr3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. All Zr–O bond lengths are 2.19 Å. All Zr–Br bond lengths are 2.89 Å. O2- is bonded to four equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OZr4 trigonal pyramids. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr3+ atoms.
DOI: 10.17188/1289452
title: Materials Data on Ge11N11O5 by Materials Project

description: Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.
DOI: 10.17188/1289453
title: Materials Data on N2 by Materials Project

description: N2 is alpha-like structured and crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two N2 ribbons oriented in the (0, 0, 1) direction. N is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both N–N bond lengths are 1.30 Å.
DOI: 10.17188/1289454
title: Materials Data on BaMgGe by Materials Project

description: BaMgGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to four equivalent Mg and five equivalent Ge atoms. All Ba–Mg bond lengths are 3.56 Å. There are four shorter (3.48 Å) and one longer (3.63 Å) Ba–Ge bond lengths. Mg is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted face and edge-sharing MgBa4Ge4 tetrahedra. All Mg–Ge bond lengths are 2.87 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ba and four equivalent Mg atoms.
DOI: 10.17188/1289455
title: Materials Data on LiNiP by Materials Project

description: LiNiP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent NiP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.57 Å) and four longer (2.73 Å) Li–P bond lengths. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with four equivalent NiP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ni2+ atoms.