cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732290
title: Materials Data on Rb3Bi2I9 by Materials Project

description: Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.21 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb3Bi2 square pyramids, corners with two equivalent IRb2Bi2 tetrahedra, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 square pyramids that share a cornercorner with one IRb2Bi2 tetrahedra, corners with two equivalent IRb3Bi2 trigonal bipyramids, edges with two equivalent IRb3Bi2 square pyramids, and edges with two equivalent IRb2Bi2 tetrahedra. In the sixth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.
DOI: 10.17188/1732291
title: Materials Data on SrAlSi5N7O2 by Materials Project

description: SrAlSi5O2N7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted water-like geometry to one N3- and one O2- atom. The Sr–N bond length is 2.53 Å. The Sr–O bond length is 2.65 Å. Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.87 Å. The Al–O bond length is 1.79 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. The Si–O bond length is 1.65 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.63 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.83 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.66 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1732292
title: Materials Data on TbWO5 by Materials Project

description: TbWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.49 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb4+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Tb4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb4+ and one W6+ atom.
DOI: 10.17188/1732293
title: Materials Data on Cs by Materials Project

description: Cs is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Cs atoms to form a mixture of corner, edge, and face-sharing CsCs12 cuboctahedra. There are four shorter (5.37 Å) and eight longer (5.53 Å) Cs–Cs bond lengths.
DOI: 10.17188/1732294
title: Materials Data on La4Co3O10 by Materials Project

description: La4Co3O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.80 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.82 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 Å. There are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Co–O bond distances ranging from 1.95–2.24 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Co–O bond distances ranging from 1.96–2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Co+2.67+ atoms. In the second O2- site, O2- is bonded to four La3+ and two equivalent Co+2.67+ atoms to form distorted face-sharing OLa4Co2 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to four La3+ and two equivalent Co+2.67+ atoms to form distorted face-sharing OLa4Co2 octahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Co+2.67+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Co+2.67+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Co+2.67+ atoms.
DOI: 10.17188/1732295
title: Materials Data on Eu2MgSe4 by Materials Project

description: MgEu2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six EuSe6 octahedra and edges with three EuSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are one shorter (2.54 Å) and three longer (2.60 Å) Mg–Se bond lengths. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with four equivalent EuSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four EuSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Eu–Se bond distances ranging from 2.91–2.99 Å. In the second Eu3+ site, Eu3+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with eight EuSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent EuSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Eu–Se bond distances ranging from 2.93–3.04 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Eu3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Eu3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Eu3+ atoms to form distorted corner-sharing SeEu3Mg tetrahedra.
DOI: 10.17188/1732297
title: Materials Data on NaFe2(Si2O5)3 by Materials Project

description: NaFe2(Si2O5)3 crystallizes in the orthorhombic Cmce 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 2.36–2.76 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.02 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1732298
title: Materials Data on Cs2KMn3F12 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: 10.17188/1732299
title: Materials Data on Ti4CrTe8 by Materials Project

description: Ti4CrTe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with two equivalent CrTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Te bond distances ranging from 2.79–2.82 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CrTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–Te bond distances ranging from 2.75–2.83 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Cr–Te bond lengths are 2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom.
DOI: 10.17188/1732300
title: Materials Data on Ba3Ce by Materials Project

description: Ba3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ce atoms to form BaBa8Ce4 cuboctahedra that share corners with twelve equivalent BaBa8Ce4 cuboctahedra, edges with eight equivalent CeBa12 cuboctahedra, edges with sixteen BaBa8Ce4 cuboctahedra, faces with four equivalent CeBa12 cuboctahedra, and faces with fourteen BaBa8Ce4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.24 Å) Ba–Ba bond lengths. All Ba–Ce bond lengths are 4.24 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ce atoms to form BaBa8Ce4 cuboctahedra that share corners with four equivalent BaBa8Ce4 cuboctahedra, corners with eight equivalent CeBa12 cuboctahedra, edges with twenty-four BaBa8Ce4 cuboctahedra, faces with six equivalent CeBa12 cuboctahedra, and faces with twelve BaBa8Ce4 cuboctahedra. All Ba–Ce bond lengths are 4.18 Å. Ce is bonded to twelve Ba atoms to form CeBa12 cuboctahedra that share corners with four equivalent CeBa12 cuboctahedra, corners with eight equivalent BaBa8Ce4 cuboctahedra, edges with eight equivalent CeBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ce4 cuboctahedra, faces with four equivalent CeBa12 cuboctahedra, and faces with fourteen BaBa8Ce4 cuboctahedra.
DOI: 10.17188/1732301
title: Materials Data on TlAsH2F10 by Materials Project

description: TlAsH2F10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded to seven F1- atoms to form distorted TlF7 pentagonal bipyramids that share corners with two equivalent AsF6 octahedra and corners with four equivalent TlF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Tl–F bond distances ranging from 2.12–2.44 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TlF7 pentagonal bipyramids. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1732302
title: Materials Data on InAs(H2O3)2 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: 10.17188/1732304
title: Materials Data on Ca(Er2B15)2 by Materials Project

description: Ca(Er2B15)2 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.01 Å) and sixteen longer (3.02 Å) Ca–B bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.00 Å) and sixteen longer (3.01 Å) Er–B bond lengths. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty-four B atoms. All Er–B bond lengths are 3.01 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.73 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and four longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. All B–B bond lengths are 1.74 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Er, and five B atoms. There is one shorter (1.64 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.63 Å) and two longer (1.74 Å) B–B bond length.
DOI: 10.17188/1732305
title: Materials Data on Cr2WO6 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: 10.17188/1732306
title: Materials Data on V2Bi24O41 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: 10.17188/1732307
title: Materials Data on Zn2H18Cl4O9 by Materials Project

description: Zn(H2O)6ZnCl4(H2O)3 is alpha Pu-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve water molecules, four ZnCl4 clusters, and four zinc hexahydrate molecules. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.31 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1732308
title: Materials Data on Li2TiFeO4 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