cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700163
title: Materials Data on TbScSi by Materials Project

description: TbScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.07 Å) and one longer (3.12 Å) Tb–Sc bond lengths. There are a spread of Tb–Si bond distances ranging from 2.84–3.26 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.88 Å) and four longer (3.26 Å) Tb–Sc bond lengths. There are a spread of Tb–Si bond distances ranging from 2.85–3.22 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Tb–Sc bond lengths are 3.20 Å. There are a spread of Tb–Si bond distances ranging from 2.81–3.28 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.98–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tb and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.85–3.28 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Tb and two equivalent Si atoms. Both Sc–Si bond lengths are 3.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tb, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Tb and four equivalent Sc atoms.
DOI: 10.17188/1700164
title: Materials Data on U4Ga12Ni by Materials Project

description: U4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) U–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Ni–Ga bond lengths are 2.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.83 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent U, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1700165
title: Materials Data on LuWO4 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: 10.17188/1700166
title: Materials Data on Rb3AuCl6 by Materials Project

description: Rb3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.96 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.07 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a distorted linear geometry to five Rb1+ and one Au3+ atom.
DOI: 10.17188/1700167
title: Materials Data on Li5Fe2P2(CO7)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: 10.17188/1700169
title: Materials Data on Er2Al3Ga by Materials Project

description: Er2GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Ga, and nine equivalent Al atoms. There are one shorter (3.36 Å) and three longer (3.38 Å) Er–Er bond lengths. All Er–Ga bond lengths are 3.23 Å. There are six shorter (3.22 Å) and three longer (3.25 Å) Er–Al bond lengths. Ga is bonded to six equivalent Er and six equivalent Al atoms to form GaEr6Al6 cuboctahedra that share corners with six equivalent GaEr6Al6 cuboctahedra, corners with twelve equivalent AlEr6Al4Ga2 cuboctahedra, edges with six equivalent GaEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.76 Å. Al is bonded to six equivalent Er, two equivalent Ga, and four equivalent Al atoms to form AlEr6Al4Ga2 cuboctahedra that share corners with four equivalent GaEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Ga2 cuboctahedra, edges with six equivalent AlEr6Al4Ga2 cuboctahedra, faces with six equivalent GaEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1700170
title: Materials Data on Tb5Ir3 by Materials Project

description: Tb5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to five Ir atoms to form distorted TbIr5 trigonal bipyramids that share corners with four equivalent TbIr4 tetrahedra, corners with eleven equivalent TbIr5 trigonal bipyramids, an edgeedge with one TbIr4 tetrahedra, edges with six equivalent TbIr5 trigonal bipyramids, and faces with two equivalent TbIr5 trigonal bipyramids. There are a spread of Tb–Ir bond distances ranging from 2.90–3.16 Å. In the second Tb site, Tb is bonded to four equivalent Ir atoms to form TbIr4 tetrahedra that share corners with sixteen equivalent TbIr5 trigonal bipyramids, edges with two equivalent TbIr4 tetrahedra, and edges with four equivalent TbIr5 trigonal bipyramids. All Tb–Ir bond lengths are 2.87 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Tb atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.
DOI: 10.17188/1700171
title: Materials Data on Li2Mn2OF6 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: 10.17188/1700172
title: Materials Data on K2FeOF5 by Materials Project

description: K2FeOF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.20 Å. There are a spread of K–F bond distances ranging from 2.68–2.96 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 1.83 Å. There is one shorter (1.89 Å) and four longer (1.92 Å) Fe–F bond length. O is bonded in a single-bond geometry to two equivalent K and one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Fe atom. In the second F site, F is bonded in a 4-coordinate geometry to three equivalent K and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.
DOI: 10.17188/1700173
title: Materials Data on Li5Mn6(BO3)6 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: 10.17188/1700175
title: Materials Data on Zn(CoO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1700177
title: Materials Data on Ho2Pt by Materials Project

description: Ho2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing HoPt4 tetrahedra. There are a spread of Ho–Pt bond distances ranging from 2.88–2.95 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.82 Å) and two longer (3.06 Å) Ho–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Ho atoms.
DOI: 10.17188/1700178
title: Materials Data on La5CrPb3 by Materials Project

description: La5CrPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Cr and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing LaCr2Pb5 pentagonal bipyramids. Both La–Cr bond lengths are 3.03 Å. There are a spread of La–Pb bond distances ranging from 3.42–3.78 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.50 Å. Cr is bonded to six equivalent La atoms to form face-sharing CrLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1700179
title: Materials Data on SnH10C3NCl3 by Materials Project

description: C3H7NH3SnCl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four trichlorostannane molecules and four trimethylazanium molecules.
DOI: 10.17188/1700180
title: Materials Data on Ta3(Ni10B3)2 by Materials Project

description: Ta3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve equivalent Ni atoms. All Ta–Ni bond lengths are 2.56 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing NiTaB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1700181
title: Materials Data on VCu13As3S16 by Materials Project

description: VCu13As3S16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. V4+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with six equivalent CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with ten CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.32 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, corners with three equivalent AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. As5+ is bonded to four equivalent S2- atoms to form AsS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one V4+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with nine equivalent SCu3As tetrahedra and edges with three equivalent SVCu4 trigonal bipyramids. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with nine equivalent SCu3As tetrahedra and corners with three equivalent SVCu4 trigonal bipyramids.
DOI: 10.17188/1700183
title: Materials Data on Sr(SiPt)2 by Materials Project

description: Sr(PtSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sr–Si bond lengths are 3.31 Å. Pt3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pt3+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1700184
title: Materials Data on LiBe2Pt by Materials Project

description: LiBe2Pt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBe2Pt ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Be atoms. Both Li–Be bond lengths are 2.57 Å. Be is bonded in a linear geometry to one Li and one Pt atom. The Be–Pt bond length is 2.07 Å. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1700186
title: Materials Data on CsKMg6 by Materials Project

description: CsKMg6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Cs–K bond lengths. There are a spread of Cs–Mg bond distances ranging from 3.96–4.23 Å. K is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted face and corner-sharing KCs2Mg6 hexagonal bipyramids. There are a spread of K–Mg bond distances ranging from 3.88–3.98 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.45 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Cs and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent K, and six Mg atoms. There are one shorter (3.04 Å) and one longer (3.21 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms.
DOI: 10.17188/1700187
title: Materials Data on Tb(CuTe)3 by Materials Project

description: Tb(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Te2- atoms to form TbTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent TbTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Tb–Te bond lengths are 3.08 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TbTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent TbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Cu–Te bond distances ranging from 2.58–2.68 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1700188
title: Materials Data on La3CoSiS7 by Materials Project

description: La3CoSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.14 Å. Co1+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. All Co–S bond lengths are 2.57 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded to four equivalent La3+ and two equivalent Co1+ atoms to form distorted SLa4Co2 pentagonal pyramids that share corners with four equivalent SLa4Co2 pentagonal pyramids, corners with four equivalent SLa3Si tetrahedra, and faces with six equivalent SLa4Co2 pentagonal pyramids.
DOI: 10.17188/1700189
title: Materials Data on V4(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: 10.17188/1700190
title: Materials Data on KBe2B3O7 by Materials Project

description: KBe2B3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. Be2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.70 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 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 1.34–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms.
DOI: 10.17188/1700191
title: Materials Data on SnP by Materials Project

description: SnP crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SnP sheet oriented in the (0, 0, 1) direction. Sn3+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.69 Å. P3- is bonded to three equivalent Sn3+ and one P3- atom to form corner-sharing PSn3P tetrahedra. The P–P bond length is 2.19 Å.
DOI: 10.17188/1700193
title: Materials Data on ErSbMo2O9 by Materials Project

description: ErMo2SbO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.44 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Er3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Sb3+ atom.
DOI: 10.17188/1700194
title: Materials Data on Pr5Ti4FeO17 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: 10.17188/1700195
title: Materials Data on CeSBr by Materials Project

description: CeSBr crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent Br1- atoms. There are two shorter (2.82 Å) and two longer (2.83 Å) Ce–S bond lengths. There are a spread of Ce–Br bond distances ranging from 3.06–3.34 Å. S2- is bonded to four equivalent Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.