cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742614
title: Materials Data on LiVBO4 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: 10.17188/1742615
title: Materials Data on Li2TiCrO4 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: 10.17188/1742616
title: Materials Data on Zr5(SiN3)3 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: 10.17188/1742617
title: Materials Data on Pu3Th by Materials Project

description: Pu3Th is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with twelve equivalent PuPu8Th4 cuboctahedra, edges with eight equivalent ThPu12 cuboctahedra, edges with sixteen PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with fourteen PuPu8Th4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.33 Å) Pu–Pu bond lengths. All Pu–Th bond lengths are 3.33 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent PuPu8Th4 cuboctahedra, corners with eight equivalent ThPu12 cuboctahedra, edges with twenty-four PuPu8Th4 cuboctahedra, faces with six equivalent ThPu12 cuboctahedra, and faces with twelve PuPu8Th4 cuboctahedra. All Pu–Th bond lengths are 3.32 Å. Th is bonded to twelve Pu atoms to form ThPu12 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with eight equivalent PuPu8Th4 cuboctahedra, edges with eight equivalent ThPu12 cuboctahedra, edges with sixteen equivalent PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with fourteen PuPu8Th4 cuboctahedra.
DOI: 10.17188/1742618
title: Materials Data on NaCaSb by Materials Project

description: NaCaSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Ca2+ and four equivalent Sb3- atoms to form NaCa4Sb4 tetrahedra that share corners with twelve equivalent CaNa4Sb6 octahedra, corners with twelve equivalent SbNa4Ca6 tetrahedra, edges with twelve equivalent NaCa4Sb4 tetrahedra, faces with four equivalent CaNa4Sb6 octahedra, and faces with four equivalent SbNa4Ca6 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Na–Ca bond lengths are 3.08 Å. All Na–Sb bond lengths are 3.08 Å. Ca2+ is bonded to four equivalent Na1+ and six equivalent Sb3- atoms to form distorted CaNa4Sb6 octahedra that share corners with six equivalent CaNa4Sb6 octahedra, corners with four equivalent SbNa4Ca6 tetrahedra, corners with twelve equivalent NaCa4Sb4 tetrahedra, edges with six equivalent SbNa4Ca6 tetrahedra, faces with twelve equivalent CaNa4Sb6 octahedra, and faces with four equivalent NaCa4Sb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Sb bond lengths are 3.55 Å. Sb3- is bonded to four equivalent Na1+ and six equivalent Ca2+ atoms to form distorted SbNa4Ca6 tetrahedra that share corners with four equivalent CaNa4Sb6 octahedra, corners with six equivalent SbNa4Ca6 tetrahedra, corners with twelve equivalent NaCa4Sb4 tetrahedra, edges with six equivalent CaNa4Sb6 octahedra, faces with four equivalent NaCa4Sb4 tetrahedra, and faces with twelve equivalent SbNa4Ca6 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742619
title: Materials Data on Er4Fe by Materials Project

description: Er4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Fe clusters. Er is bonded in a single-bond geometry to one Fe atom. The Er–Fe bond length is 2.44 Å. Fe is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1742620
title: Materials Data on LuTe by Materials Project

description: LuTe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing LuTe6 pentagonal pyramids. All Lu–Te bond lengths are 3.06 Å. Te is bonded to six equivalent Lu atoms to form a mixture of distorted edge, face, and corner-sharing TeLu6 pentagonal pyramids.
DOI: 10.17188/1742621
title: Materials Data on K3CrC3N3O4 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: 10.17188/1742622
title: Materials Data on Li8WO6 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: 10.17188/1742623
title: Materials Data on MnAl2(SiO5)2 by Materials Project

description: MnAl2(SiO5)2 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with three equivalent MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mn and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Mn and two equivalent Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1742625
title: Materials Data on K(NpSe3)2 by Materials Project

description: K(NpSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.41 Å. Np+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.89–2.95 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Np+5.50+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Np+5.50+ atoms to form a mixture of distorted edge and corner-sharing SeNp4 trigonal pyramids.
DOI: 10.17188/1742626
title: Materials Data on Cs2TlAsBr6 by Materials Project

description: Cs2TlAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TlBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All Cs–Br bond lengths are 4.13 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.15 Å. As3+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.68 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one As3+ atom.
DOI: 10.17188/1742627
title: Materials Data on NaCo2HSe2O7 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: 10.17188/1742628
title: Materials Data on Fe4C by Materials Project

description: Fe4C crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an L-shaped geometry to two equivalent Fe and two equivalent C atoms. Both Fe–Fe bond lengths are 2.61 Å. Both Fe–C bond lengths are 2.01 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent C atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Fe–Fe bond lengths. There are two shorter (1.98 Å) and one longer (2.29 Å) Fe–C bond lengths. In the third Fe site, Fe is bonded in an L-shaped geometry to three equivalent Fe and two equivalent C atoms. There are one shorter (2.43 Å) and two longer (2.58 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to twelve Fe and one C atom. There are two shorter (2.64 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 2.52 Å. C is bonded in a 6-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1742629
title: Materials Data on Na2ZnB6O11 by Materials Project

description: Na2ZnB6O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.89 Å. Zn2+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.63 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms.
DOI: 10.17188/1742631
title: Materials Data on HfCrCuS4 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: 10.17188/1742632
title: Materials Data on CeMn2(GeO3)4 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: 10.17188/1742633
title: Materials Data on V3Co(PO4)4 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: 10.17188/1742635
title: Materials Data on Na3SbS4O9 by Materials Project

description: Na3Sb(SO3)3S crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four hydrogen sulfide molecules and one Na3Sb(SO3)3 framework. In the Na3Sb(SO3)3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S3+ atom.
DOI: 10.17188/1742636
title: Materials Data on Cs3Nb2I9 by Materials Project

description: Cs3Nb2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent NbI6 octahedra. There are six shorter (4.06 Å) and six longer (4.30 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent NbI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent NbI6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cs–I bond distances ranging from 4.01–4.37 Å. Nb3+ is bonded to six I1- atoms to form NbI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one NbI6 octahedra. All Nb–I bond lengths are 2.88 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb3+ atom.
DOI: 10.17188/1742637
title: Materials Data on Eu2CdSn by Materials Project

description: Eu2CdSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Sn atoms. All Eu–Cd bond lengths are 3.44 Å. All Eu–Sn bond lengths are 3.44 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1742638
title: Materials Data on V3Pb5O12 by Materials Project

description: V3Pb5O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.75–1.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.67+ and three Pb2+ atoms.
DOI: 10.17188/1742639
title: Materials Data on NbSn3 by Materials Project

description: NbSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Sn atoms to form NbSn12 cuboctahedra that share corners with six equivalent NbSn12 cuboctahedra, corners with twelve equivalent SnNb4Sn8 cuboctahedra, edges with eighteen equivalent SnNb4Sn8 cuboctahedra, faces with eight equivalent NbSn12 cuboctahedra, and faces with twelve equivalent SnNb4Sn8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.25 Å) Nb–Sn bond lengths. Sn is bonded to four equivalent Nb and eight equivalent Sn atoms to form distorted SnNb4Sn8 cuboctahedra that share corners with four equivalent NbSn12 cuboctahedra, corners with fourteen equivalent SnNb4Sn8 cuboctahedra, edges with six equivalent NbSn12 cuboctahedra, edges with twelve equivalent SnNb4Sn8 cuboctahedra, faces with four equivalent NbSn12 cuboctahedra, and faces with sixteen equivalent SnNb4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.01–3.32 Å.
DOI: 10.17188/1742640
title: Materials Data on EuAlSi by Materials Project

description: EuAlSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing EuAl6Si6 cuboctahedra. All Eu–Al bond lengths are 3.32 Å. All Eu–Si bond lengths are 3.32 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Al atoms.
DOI: 10.17188/1742641
title: Materials Data on KTi4Cl11 by Materials Project

description: KTi4Cl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.47–3.83 Å. There are three inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.35–2.58 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.38–2.59 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six Cl1- atoms to form a mixture of face and edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Ti+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Ti+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ti+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Ti+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Ti+2.50+ atoms.