cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718898
title: Materials Data on ZrAlCr3 by Materials Project

description: ZrCr3Al crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Cr and four equivalent Al atoms. There are a spread of Zr–Cr bond distances ranging from 2.85–3.02 Å. All Zr–Al bond lengths are 3.16 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to three equivalent Zr, four Cr, and two equivalent Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.14–2.72 Å. Both Cr–Al bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Zr, six equivalent Cr, and two equivalent Al atoms. Both Cr–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Zr, six Cr, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlZr4Al2Cr6 cuboctahedra. Both Al–Al bond lengths are 2.46 Å.
DOI: 10.17188/1718899
title: Materials Data on La2BiN by Materials Project

description: La2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted face and edge-sharing LaBi4N4 trigonal pyramids. All La–Bi bond lengths are 3.76 Å. All La–N bond lengths are 2.56 Å. In the second La site, La is bonded in a single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.43 Å) and one longer (3.55 Å) La–Bi bond lengths. The La–N bond length is 2.26 Å. Bi is bonded to nine La atoms to form a mixture of distorted face, edge, and corner-sharing BiLa9 square pyramids. N is bonded in a 5-coordinate geometry to five La atoms.
DOI: 10.17188/1719143
title: Materials Data on Rb5Sb4 by Materials Project

description: Rb5Sb4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are three shorter (3.90 Å) and three longer (3.93 Å) Rb–Sb bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.83–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are a spread of Rb–Sb bond distances ranging from 3.82–3.93 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four Sb+1.25- atoms. There are two shorter (3.77 Å) and two longer (3.80 Å) Rb–Sb bond lengths. There are four inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.82 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight Rb1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the third Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.89 Å. In the fourth Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven Rb1+ and two Sb+1.25- atoms.
DOI: 10.17188/1719145
title: Materials Data on KRb2SmCl6 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: 10.17188/1719146
title: Materials Data on Y4Mn3NiO12 by Materials Project

description: Y4Mn3NiO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.74 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+2.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+, one Mn+2.67+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded to two Y3+ and two Mn+2.67+ atoms to form distorted corner-sharing OY2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Y3+, one Mn+2.67+, and one Ni4+ atom to form distorted corner-sharing OY2MnNi trigonal pyramids.
DOI: 10.17188/1719147
title: Materials Data on Mo3N2O11 by Materials Project

description: Mo3N2O11 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Mo3N2O11 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.10 Å. In the second Mo6+ site, Mo6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (2.00 Å) Mo–O bond length. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one N2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.27 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent O2- atoms. There are one shorter (2.41 Å) and one longer (2.92 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three O2- atoms. The O–O bond length is 3.03 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three O2- atoms.
DOI: 10.17188/1719148
title: Materials Data on SrTcO3 by Materials Project

description: SrTcO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.01 Å. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°. There is four shorter (1.99 Å) and two longer (2.00 Å) Tc–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc4+ atoms.
DOI: 10.17188/1719149
title: Materials Data on Lu2CuTe2(SO7)2 by Materials Project

description: Lu2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.55 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te4+ atom.
DOI: 10.17188/1719150
title: Materials Data on K2FeH2Cl5O 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: 10.17188/1719151
title: Materials Data on Gd2CuTe2(SO7)2 by Materials Project

description: Gd2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.34 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Cu2+, and one Te4+ atom.
DOI: 10.17188/1719152
title: Materials Data on Re2Si8MoW by Materials Project

description: WMoRe2Si8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of W–Si bond distances ranging from 2.58–2.65 Å. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.64 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.65 Å. In the second Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.66 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W4+, four equivalent Mo6+, and five Si2- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Mo6+, four equivalent Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Mo6+, and five Si2- atoms. In the sixth Si2- site, Si2- is bonded in a 1-coordinate geometry to one W4+, four equivalent Re3+, and five Si2- atoms. In the seventh Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. In the eighth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent Mo6+, one Re3+, and five Si2- atoms.
DOI: 10.17188/1719153
title: Materials Data on Ce2ZrO6 by Materials Project

description: Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.29 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra.
DOI: 10.17188/1719154
title: Materials Data on AlCoP2C2(NO4)2 by Materials Project

description: CoAlCP2NO8CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one CoAlCP2NO8 framework. In the CoAlCP2NO8 framework, Co1+ is bonded to one N3- and five O2- atoms to form distorted CoNO5 octahedra that share corners with two equivalent CoNO5 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Co–N bond length is 2.25 Å. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoNO5 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoNO5 octahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one CoNO5 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Co1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1719155
title: Materials Data on Tl2PO4 by Materials Project

description: Tl2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.13 Å. In the second Tl2+ site, Tl2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–3.15 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl2+ and one P4+ atom.
DOI: 10.17188/1719156
title: Materials Data on Pr3AlCoS7 by Materials Project

description: Pr3CoAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.06 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.06 Å. Co2+ is bonded to six S2- atoms to form face-sharing CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.39–2.48 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent Co2+ atoms to form distorted SPr3Co2 square pyramids that share corners with two equivalent SPr3Co2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four SPr3Co2 square pyramids, and faces with two SPr3Co2 square pyramids. In the second S2- site, S2- is bonded to three Pr3+ and two equivalent Co2+ atoms to form distorted SPr3Co2 square pyramids that share corners with two equivalent SPr3Co2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four SPr3Co2 square pyramids, and faces with two SPr3Co2 square pyramids. In the third S2- site, S2- is bonded to three Pr3+ and two equivalent Co2+ atoms to form distorted SPr3Co2 square pyramids that share corners with two equivalent SPr3Co2 square pyramids, corners with three equivalent SPr3Al tetrahedra, edges with four SPr3Co2 square pyramids, and faces with two SPr3Co2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted corner-sharing SPr3Al tetrahedra.
DOI: 10.17188/1719157
title: Materials Data on NiTeO3 by Materials Project

description: NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ni–O bond distances ranging from 2.10–2.22 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Te4+ atom.
DOI: 10.17188/1719158
title: Materials Data on Rb2CeTa6(Br5O)3 by Materials Project

description: Rb2CeTa6(OBr5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine Br atoms. There are a spread of Rb–Br bond distances ranging from 3.66–3.85 Å. Ce is bonded in a distorted trigonal planar geometry to three equivalent O and six equivalent Br atoms. All Ce–O bond lengths are 2.53 Å. All Ce–Br bond lengths are 3.30 Å. Ta is bonded in a 1-coordinate geometry to one O and four Br atoms. The Ta–O bond length is 2.00 Å. There are a spread of Ta–Br bond distances ranging from 2.62–2.77 Å. O is bonded in a 3-coordinate geometry to one Ce and two equivalent Ta atoms. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb, one Ce, and one Ta atom. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to one Rb and two equivalent Ta atoms.