cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287511
title: Materials Data on CeP2(HO4)2 by Materials Project

description: CeP2(HO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CeP2(HO3)2 sheets oriented in the (0, 0, 1) direction. In each CeP2(HO3)2 sheet, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent CeO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CeO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is one shorter (1.49 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CeO7 pentagonal bipyramids and an edgeedge with one CeO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1287512
title: Materials Data on ReO2 by Materials Project

description: ReO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Re4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are two shorter (2.00 Å) and four longer (2.03 Å) Re–O bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Re4+ atoms.
DOI: 10.17188/1287513
title: Materials Data on PH3NF5 by Materials Project

description: PNH3F5 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNH3F5 clusters. P5+ is bonded in an octahedral geometry to one N3- and five F1- atoms. The P–N bond length is 1.87 Å. There are a spread of P–F bond distances ranging from 1.61–1.64 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1287514
title: Materials Data on Na6P2H2O9 by Materials Project

description: Na6P2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–69°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one P5+ atom.
DOI: 10.17188/1287515
title: Materials Data on Na2MgH4(SO4)2 by Materials Project

description: Na2MgH4(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one S4+ atom to form a mixture of distorted edge and corner-sharing ONa2MgS trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two H1+, and one S4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one S4+ atom to form a mixture of distorted edge and corner-sharing ONa2MgS trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms.
DOI: 10.17188/1287516
title: Materials Data on CdH3NO5 by Materials Project

description: CdNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CdNH3O5 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N5+ atom.
DOI: 10.17188/1287517
title: Materials Data on H12PtN6(ClO3)2 by Materials Project

description: Pt(NH3)4Cl2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one Pt(NH3)4Cl2 cluster. In the Pt(NH3)4Cl2 cluster, Pt4+ is bonded in an octahedral geometry to four N+0.33- and two equivalent Cl1- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pt–N bond lengths. Both Pt–Cl bond lengths are 2.34 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1287518
title: Materials Data on H8Se2N2O5 by Materials Project

description: (NH4)2Se2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Se2O5 clusters. In each Se2O5 cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.91 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se2- atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1287519
title: Materials Data on SbH6CN3F4 by Materials Project

description: CN3H6SbF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbF4 clusters. In each SbF4 cluster, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.12 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1287522
title: Materials Data on Li3H6Ir by Materials Project

description: Li3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There is one shorter (1.87 Å) and two longer (2.01 Å) Li–H bond length. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.66–1.68 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one Ir3+ atom. In the third H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ir3+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to two Li1+ and one Ir3+ atom.
DOI: 10.17188/1287523
title: Materials Data on Na2Ni(H7N3)2 by Materials Project

description: Na2Ni(N3H7)2 crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Na2Ni(N3H7)2 clusters. Na1+ is bonded in a 3-coordinate geometry to five N3- and two equivalent H1+ atoms. There are a spread of Na–N bond distances ranging from 2.45–2.60 Å. Both Na–H bond lengths are 2.51 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Ni–N bond lengths are 1.92 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Na1+, one Ni2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1287524
title: Materials Data on Mg7Si4(HO8)2 by Materials Project

description: Mg7Si4(HO8)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.34 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Si–O bond distances ranging from 1.63–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to five Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1287525
title: Materials Data on B5Mo2 by Materials Project

description: Mo2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.65 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 3-coordinate geometry to six equivalent Mo+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.78 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent Mo+4.50+ and six B+1.80- atoms. There is three shorter (1.82 Å) and three longer (1.94 Å) B–B bond length. In the third B+1.80- site, B+1.80- is bonded in a distorted hexagonal planar geometry to six equivalent Mo+4.50+ and six equivalent B+1.80- atoms.
DOI: 10.17188/1287526
title: Materials Data on CaH3NO5 by Materials Project

description: CaNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH3O5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms.
DOI: 10.17188/1287527
title: Materials Data on LiH2NO3 by Materials Project

description: LiNH2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiNH2O3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+ and one N3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.
DOI: 10.17188/1287528
title: Materials Data on K2LiAlF6 by Materials Project

description: K2LiAlF6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one Li1+, one Al3+, and six equivalent F1- atoms. The K–Li bond length is 2.56 Å. The K–Al bond length is 2.91 Å. All K–F bond lengths are 2.57 Å. Li1+ is bonded in a linear geometry to two equivalent K1+ atoms. Al3+ is bonded in a linear geometry to two equivalent K1+ atoms. F1- is bonded in a linear geometry to two equivalent K1+ atoms.