cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704132
title: Materials Data on U(H2O3)2 by Materials Project

description: UO2(OH)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded to eight O atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.44 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent U, one H, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one U and two H atoms.
DOI: 10.17188/1704133
title: Materials Data on Cs5Te3 by Materials Project

description: Cs5Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Te+1.67- atoms. Both Cs–Cs bond lengths are 3.42 Å. All Cs–Te bond lengths are 3.73 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight Cs1+ and two equivalent Te+1.67- atoms. There are one shorter (3.11 Å) and one longer (3.72 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms.
DOI: 10.17188/1704134
title: Materials Data on H4PbI3N by Materials Project

description: NH4PbI3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonium molecules and two PbI3 ribbons oriented in the (1, 0, 0) direction. In each PbI3 ribbon, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.08–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1704135
title: Materials Data on Ta2CoOs by Materials Project

description: Ta2OsCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2OsCo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Os and one Co atom. The Ta–Os bond length is 2.29 Å. The Ta–Co bond length is 2.22 Å. Os is bonded in a linear geometry to two equivalent Ta atoms. Co is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1704136
title: Materials Data on MgMnN2 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: 10.17188/1704137
title: Materials Data on KCa2Mg2V3O12 by Materials Project

description: Ca2KMg2V3O12 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.62 Å) and four longer (2.69 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.69 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Ca2+, one Mg2+, and one V5+ atom to form a mixture of distorted edge and corner-sharing OKCaMgV trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one V5+ atom.
DOI: 10.17188/1704139
title: Materials Data on BePb3 by Materials Project

description: Be(Pb)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two beryllium molecules and one Pb framework. In the Pb framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Pb atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms.
DOI: 10.17188/1704141
title: Materials Data on Lu(MnGa)6 by Materials Project

description: Lu(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) Lu–Mn bond lengths. There are eight shorter (3.21 Å) and four longer (3.42 Å) Lu–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Mn, and four equivalent Ga atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–Ga bond lengths are 2.46 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Lu, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–3.10 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.79 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaLu2Mn4Ga6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Lu, six Mn, and four Ga atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Ga–Ga bond lengths.
DOI: 10.17188/1704143
title: Materials Data on KCaPHO4 by Materials Project

description: (KCaPO4)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one KCaPO4 framework. In the KCaPO4 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ca2+, and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one P4+ atom.
DOI: 10.17188/1704144
title: Materials Data on K3(CuO2)2 by Materials Project

description: K3(CuO2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.63 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. O2- is bonded in a 6-coordinate geometry to four K1+ and two Cu+2.50+ atoms.
DOI: 10.17188/1704145
title: Materials Data on RbH3(SeO3)2 by Materials Project

description: RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two RbH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.20 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1704147
title: Materials Data on CsCu2AsS3 by Materials Project

description: CsCu2AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.26 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.42 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom.
DOI: 10.17188/1704148
title: Materials Data on FeSbO4 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: 10.17188/1704149
title: Materials Data on SrCd4S5 by Materials Project

description: SrCd4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent CdS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Sr–S bond lengths are 2.95 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.76 Å) and three longer (2.78 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–S bond lengths are 2.78 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SSr3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing SCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1704150
title: Materials Data on RbMg6Ga by Materials Project

description: RbMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Ga atoms to form a mixture of corner and face-sharing RbMg10Ga2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.35–3.40 Å. Both Rb–Ga bond lengths are 3.49 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Rb, two equivalent Mg, and one Ga atom. Both Mg–Mg bond lengths are 3.33 Å. The Mg–Ga bond length is 3.13 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, two equivalent Mg, and two equivalent Ga atoms. There are one shorter (3.30 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Mg–Ga bond lengths are 3.41 Å. Ga is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1704151
title: Materials Data on Ba3NiN3 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: 10.17188/1704153
title: Materials Data on HfTl by Materials Project

description: HfTl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf and six equivalent Tl atoms to form HfHf6Tl6 cuboctahedra that share corners with eighteen equivalent HfHf6Tl6 cuboctahedra, edges with six equivalent HfHf6Tl6 cuboctahedra, edges with twelve equivalent TlHf6Tl6 cuboctahedra, faces with eight equivalent HfHf6Tl6 cuboctahedra, and faces with twelve equivalent TlHf6Tl6 cuboctahedra. All Hf–Hf bond lengths are 3.23 Å. All Hf–Tl bond lengths are 3.20 Å. Tl is bonded to six equivalent Hf and six equivalent Tl atoms to form TlHf6Tl6 cuboctahedra that share corners with eighteen equivalent TlHf6Tl6 cuboctahedra, edges with six equivalent TlHf6Tl6 cuboctahedra, edges with twelve equivalent HfHf6Tl6 cuboctahedra, faces with eight equivalent TlHf6Tl6 cuboctahedra, and faces with twelve equivalent HfHf6Tl6 cuboctahedra. All Tl–Tl bond lengths are 3.23 Å.
DOI: 10.17188/1704154
title: Materials Data on Cs2RbTlI6 by Materials Project

description: Cs2RbTlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.61 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.49 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Tl3+ atom.
DOI: 10.17188/1704155
title: Materials Data on Ho2B6Rh by Materials Project

description: Ho2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Ho–Rh bond distances ranging from 3.07–3.18 Å. There are a spread of Ho–B bond distances ranging from 2.73–2.81 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Ho–Rh bond lengths. There are a spread of Ho–B bond distances ranging from 2.61–2.63 Å. Rh is bonded in a 12-coordinate geometry to five Ho and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Ho and three B atoms. There are a spread of B–B bond distances ranging from 1.78–2.16 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Rh, and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, two equivalent Rh, and three B atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Rh, and three B atoms. The B–B bond length is 1.84 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Ho, two equivalent Rh, and three B atoms.
DOI: 10.17188/1704156
title: Materials Data on VOF 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: 10.17188/1704158
title: Materials Data on Li2Fe(NiO3)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: 10.17188/1704159
title: Materials Data on EuGaAu by Materials Project

description: EuAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Eu–Au bond distances ranging from 3.14–3.45 Å. There are a spread of Eu–Ga bond distances ranging from 3.27–3.42 Å. Au is bonded in a 2-coordinate geometry to six equivalent Eu, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.96 Å. There are two shorter (2.66 Å) and one longer (3.01 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.70 Å.
DOI: 10.17188/1704161
title: Materials Data on CeHfF7 by Materials Project

description: CeHfF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ce–F bond distances ranging from 2.28–2.48 Å. Hf4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Hf–F bond distances ranging from 2.00–2.02 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ce3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Hf4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Ce3+ and one Hf4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Hf4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ce3+ and one Hf4+ atom.
DOI: 10.17188/1704162
title: Materials Data on La3Ti3CrO12 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