cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704163
title: Materials Data on GdAlNi4 by Materials Project

description: GdNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.81–3.18 Å. All Gd–Al bond lengths are 3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.48 Å. Both Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiGd4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Ni atoms.
DOI: 10.17188/1704164
title: Materials Data on NbCoAs by Materials Project

description: NbCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent As3- atoms to form distorted NbAs5 trigonal bipyramids that share corners with eight equivalent CoAs4 tetrahedra, corners with eight equivalent NbAs5 trigonal bipyramids, edges with six equivalent CoAs4 tetrahedra, and edges with six equivalent NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.64–2.71 Å. Co1+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with eight equivalent CoAs4 tetrahedra, corners with eight equivalent NbAs5 trigonal bipyramids, edges with two equivalent CoAs4 tetrahedra, and edges with six equivalent NbAs5 trigonal bipyramids. There are a spread of Co–As bond distances ranging from 2.34–2.40 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1704165
title: Materials Data on Sr2InPb by Materials Project

description: Sr2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2InPb ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one In and one Pb atom. The Sr–In bond length is 3.32 Å. The Sr–Pb bond length is 3.26 Å. In is bonded in a linear geometry to two equivalent Sr atoms. Pb is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1704166
title: Materials Data on KNaCaTh(Si2O5)4 by Materials Project

description: KNaCaTh(Si8O20) crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent NaO8 hexagonal bipyramids and edges with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.96–3.22 Å. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent KO12 cuboctahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.51 Å) and four longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.62 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Th–O bond lengths. 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 three equivalent SiO4 tetrahedra, an edgeedge with one KO12 cuboctahedra, and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Th4+, and one Si4+ atom.
DOI: 10.17188/1704167
title: Materials Data on BaP4PtO14 by Materials Project

description: BaPtP4O12O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two BaPtP4O12 sheets oriented in the (0, 1, 0) direction. In each BaPtP4O12 sheet, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 Å. Pt6+ is bonded in a single-bond geometry to one O2- atom. The Pt–O bond length is 2.48 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.69 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.35 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pt6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1704168
title: Materials Data on Al3NO3 by Materials Project

description: Al3O3N is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six equivalent AlN2O4 octahedra. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlO6 octahedra. Both Al–N bond lengths are 1.91 Å. All Al–O bond lengths are 1.99 Å. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1704170
title: Materials Data on Y2GaPd by Materials Project

description: Y2PdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdGa ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Ga atom. The Y–Pd bond length is 2.58 Å. The Y–Ga bond length is 2.66 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1704172
title: Materials Data on Pr2Re3Si5 by Materials Project

description: Pr2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Pr–Si bond distances ranging from 2.92–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.71 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pr3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Pr3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.90 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.71 Å.
DOI: 10.17188/1704173
title: Materials Data on V2Cd6Se5O21 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: 10.17188/1704174
title: Materials Data on KNaSb by Materials Project

description: NaKSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to four equivalent Na1+ and six equivalent Sb2- atoms. All K–Na bond lengths are 3.31 Å. All K–Sb bond lengths are 3.83 Å. Na1+ is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Sb2- atoms. All Na–Sb bond lengths are 3.31 Å. Sb2- is bonded in a 4-coordinate geometry to six equivalent K1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1704175
title: Materials Data on MnInO3 by Materials Project

description: InMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one InO7 pentagonal bipyramid, corners with six equivalent MnO5 trigonal bipyramids, and an edgeedge with one InO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.24–2.42 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.23–2.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, corners with two equivalent OMn3In trigonal pyramids, and edges with three equivalent OMnIn3 tetrahedra. In the second O2- site, O2- is bonded to one Mn3+ and three In3+ atoms to form distorted OMnIn3 tetrahedra that share corners with ten OMnIn3 tetrahedra, edges with three equivalent OMnIn3 tetrahedra, and an edgeedge with one OMn3In trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Mn3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OMn3In trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ and one In3+ atom.
DOI: 10.17188/1704176
title: Materials Data on Rb2NaLuCl6 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: 10.17188/1704177
title: Materials Data on NaH5CO4 by Materials Project

description: NaCH5O4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one NaCH5O4 ribbon oriented in the (0, 1, 0) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1704178
title: Materials Data on Hf2MnOs by Materials Project

description: Hf2MnOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MnOs ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mn and one Os atom. The Hf–Mn bond length is 2.62 Å. The Hf–Os bond length is 2.30 Å. Mn is bonded in a linear geometry to two equivalent Hf atoms. Os is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1704181
title: Materials Data on Li4Co4(OF3)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: 10.17188/1704182
title: Materials Data on Y2MnCoO6 by Materials Project

description: Y2MnCoO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.71 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+, one Mn2+, and one Co4+ atom to form distorted corner-sharing OY2MnCo trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn2+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn2+, and one Co4+ atom.
DOI: 10.17188/1704183
title: Materials Data on UNiS3 by Materials Project

description: UNiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.65–2.89 Å. Ni2+ is bonded to six S2- atoms to form corner-sharing NiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ni–S bond distances ranging from 2.28–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U4+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded to two equivalent U4+ and two equivalent Ni2+ atoms to form distorted corner-sharing SU2Ni2 trigonal pyramids.
DOI: 10.17188/1704185
title: Materials Data on Li2TiV3O8 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: 10.17188/1704186
title: Materials Data on Ba2AlSn2F11 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: 10.17188/1704187
title: Materials Data on Na3CrO4 by Materials Project

description: Na3CrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.36 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with twelve NaO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr5+ atom.
DOI: 10.17188/1704188
title: Materials Data on BaYb3 by Materials Project

description: BaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Yb atoms to form BaYb12 cuboctahedra that share corners with six equivalent BaYb12 cuboctahedra, corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eighteen equivalent YbBa4Yb8 cuboctahedra, faces with eight equivalent BaYb12 cuboctahedra, and faces with twelve equivalent YbBa4Yb8 cuboctahedra. There are six shorter (4.01 Å) and six longer (4.08 Å) Ba–Yb bond lengths. Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with fourteen equivalent YbBa4Yb8 cuboctahedra, edges with six equivalent BaYb12 cuboctahedra, edges with twelve equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with sixteen equivalent YbBa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.95–4.06 Å.
DOI: 10.17188/1704189
title: Materials Data on Nd2BiN by Materials Project

description: Nd2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted edge and face-sharing NdBi4N4 trigonal pyramids. All Nd–Bi bond lengths are 3.73 Å. All Nd–N bond lengths are 2.50 Å. In the second Nd site, Nd is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.36 Å) and one longer (3.47 Å) Nd–Bi bond lengths. The Nd–N bond length is 2.28 Å. Bi is bonded to nine Nd atoms to form distorted BiNd9 square pyramids that share corners with four equivalent BiNd9 square pyramids, corners with five equivalent NNd5 trigonal bipyramids, edges with eight equivalent BiNd9 square pyramids, faces with four equivalent BiNd9 square pyramids, and faces with five equivalent NNd5 trigonal bipyramids. N is bonded to five Nd atoms to form distorted NNd5 trigonal bipyramids that share corners with five equivalent BiNd9 square pyramids, corners with four equivalent NNd5 trigonal bipyramids, edges with four equivalent NNd5 trigonal bipyramids, and faces with five equivalent BiNd9 square pyramids.
DOI: 10.17188/1704190
title: Materials Data on Cs2TlGaCl6 by Materials Project

description: Cs2TlGaCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.89 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.08 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1704191
title: Materials Data on V2O3F 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