cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199623
title: Materials Data on Sm3Si2ClO8 by Materials Project

description: Sm3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. The Sm–Cl bond length is 2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.40 Å) and two longer (2.57 Å) Sm–O bond lengths. There are one shorter (2.85 Å) and one longer (2.97 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Sm3+ atoms.
DOI: 10.5281/zenodo.4455586
title: Multidimensional framework for furthering open access

description: The spreadsheet provides a multidimensional framework for furthering open access to research output. Combining three dimensions (i.e. aspects of open access, actors involved and the levels at which actions can be taken) results in a multidimensional framework that can inform future developments. Vertically, the different aspects of open access are projected. Horizontally, the five “levels of engagement” are presented for each of the different actors relevant for open access in the Dutch context. The framework can be used in various ways. For instance one could fill it with current actions/policies. But one could also use it to prioritize or plan future actions. This file set contains both the template and the versions filled with current actions relevant for researchers in the Nederlands in PDF format, in spreadsheet format and as presentation slides.
description: A live version of this spreadsheet is available at https://tinyurl.com/dutchoapolicies
DOI: 10.17188/1199624
title: Materials Data on B5Pb2BrO9 by Materials Project

description: Pb2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.10 Å. There are one shorter (3.07 Å) and one longer (3.16 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.14 Å. There are one shorter (3.05 Å) and one longer (3.11 Å) Pb–Br bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1199625
title: Materials Data on RbLi2(IO3)3 by Materials Project

description: RbLi2(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.22 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, two Li1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.5281/zenodo.4455585
title: Multidimensional framework for furthering open access

description: The spreadsheet provides a multidimensional framework for furthering open access to research output. Combining three dimensions (i.e. aspects of open access, actors involved and the levels at which actions can be taken) results in a multidimensional framework that can inform future developments. Vertically, the different aspects of open access are projected. Horizontally, the five “levels of engagement” are presented for each of the different actors relevant for open access in the Dutch context. The framework can be used in various ways. For instance one could fill it with current actions/policies. But one could also use it to prioritize or plan future actions. This file set contains both the template and the versions filled with current actions relevant for researchers in the Nederlands in PDF format, in spreadsheet format and as presentation slides.
description: A live version of this spreadsheet is available at https://tinyurl.com/dutchoapolicies
DOI: 10.17188/1199626
title: Materials Data on HfMo2 by Materials Project

description: HfMo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Mo atoms. All Hf–Mo bond lengths are 3.14 Å. Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form a mixture of edge, corner, and face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.68 Å.
DOI: 10.17188/1199627
title: Materials Data on NbBi4ClO8 by Materials Project

description: Bi4NbO8Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.38–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.49 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1199628
title: Materials Data on Ca2BN2Cl by Materials Project

description: Ca2BN2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- and two equivalent Cl1- atoms to form CaN4Cl2 octahedra that share corners with five equivalent CaN3Cl3 octahedra and edges with seven CaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Ca–N bond distances ranging from 2.41–2.56 Å. Both Ca–Cl bond lengths are 2.94 Å. In the second Ca2+ site, Ca2+ is bonded to three N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are two shorter (2.35 Å) and one longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.87 Å) and two longer (2.98 Å) Ca–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and one B3+ atom to form distorted NCa3B tetrahedra that share corners with two equivalent NCa3B tetrahedra, corners with two equivalent NCa4B trigonal bipyramids, corners with six equivalent ClCa5 trigonal bipyramids, an edgeedge with one ClCa5 trigonal bipyramid, and edges with two equivalent NCa4B trigonal bipyramids. In the second N3- site, N3- is bonded to four Ca2+ and one B3+ atom to form distorted NCa4B trigonal bipyramids that share corners with two equivalent NCa3B tetrahedra, corners with two equivalent NCa4B trigonal bipyramids, corners with seven equivalent ClCa5 trigonal bipyramids, edges with two equivalent NCa3B tetrahedra, an edgeedge with one ClCa5 trigonal bipyramid, and edges with two equivalent NCa4B trigonal bipyramids. Cl1- is bonded to five Ca2+ atoms to form distorted ClCa5 trigonal bipyramids that share corners with six equivalent NCa3B tetrahedra, corners with seven equivalent NCa4B trigonal bipyramids, an edgeedge with one NCa3B tetrahedra, an edgeedge with one NCa4B trigonal bipyramid, and edges with four equivalent ClCa5 trigonal bipyramids.
DOI: 10.17188/1199629
title: Materials Data on KSbClF3 by Materials Project

description: KSbClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.39–3.46 Å. There are a spread of K–F bond distances ranging from 2.67–2.97 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 3.04–3.22 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–F bond length. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+, three equivalent Sb3+, and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.13–3.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sb3+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and three equivalent Cl1- atoms.
DOI: 10.17188/1199630
title: Materials Data on TlRe6Se8Cl3 by Materials Project

description: Re6TlSe8Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.56 Å. The Re–Cl bond length is 2.44 Å. In the second Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the fourth Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two ReSe5 square pyramids and edges with four ReSe4Cl square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Cl bond length is 2.43 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two ReSe5 square pyramids and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Cl bond length is 2.41 Å. Tl1+ is bonded in a 9-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.41 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re3+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1199631
title: Materials Data on Cs3Np(Cl2O)2 by Materials Project

description: Cs3NpO2Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.56–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Cs–O bond lengths are 3.12 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–3.99 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. Both Np–O bond lengths are 1.85 Å. All Np–Cl bond lengths are 2.78 Å. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Np5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Np5+ atom.
DOI: 10.17188/1199632
title: Materials Data on PaO2 by Materials Project

description: PaO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.36 Å. O2- is bonded to four equivalent Pa4+ atoms to form a mixture of edge and corner-sharing OPa4 tetrahedra.
DOI: 10.17188/1199633
title: Materials Data on Cd5P3ClO12 by Materials Project

description: Cd5P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 pentagonal pyramids that share corners with six equivalent CdClO5 pentagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. The Cd–Cl bond length is 2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdClO5 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one P5+ atom to form distorted edge-sharing OCd3P tetrahedra. Cl1- is bonded in a trigonal planar geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1199634
title: Materials Data on Hg3AsClO4 by Materials Project

description: Hg3AsO4Cl crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Hg–O bond distances ranging from 2.28–2.74 Å. The Hg–Cl bond length is 2.85 Å. As3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Hg2+ and one As3+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1199635
title: Materials Data on KBiS(ClO2)2 by Materials Project

description: KBiS(O2Cl)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. There are a spread of K–Cl bond distances ranging from 3.27–3.65 Å. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.89 Å. There are a spread of Bi–Cl bond distances ranging from 2.53–3.34 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom.
DOI: 10.17188/1199636
title: Materials Data on Li4Al3Si3ClO12 by Materials Project

description: Li4Al3Si3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Cl1- atom to form LiClO3 tetrahedra that share corners with three equivalent LiClO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.05 Å. The Li–Cl bond length is 2.57 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.