cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724035
title: Materials Data on LiIn2CuTe4 by Materials Project

description: LiCuIn2Te4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Li–Te bond lengths are 2.74 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.61 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded to one Li1+, one Cu1+, and two In3+ atoms to form corner-sharing TeLiIn2Cu tetrahedra.
DOI: 10.17188/1724037
title: Materials Data on Li2V(OF)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: 10.17188/1724039
title: Materials Data on LiY2Pd by Materials Project

description: LiY2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.32 Å. Y is bonded in a linear geometry to one Li and one Pd atom. The Y–Pd bond length is 2.48 Å. Pd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1724041
title: Materials Data on BCl 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: 10.17188/1724042
title: Materials Data on PuAlCo by Materials Project

description: PuCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are one shorter (2.73 Å) and four longer (2.78 Å) Pu–Co bond lengths. There are two shorter (2.94 Å) and four longer (3.12 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are a spread of Pu–Co bond distances ranging from 2.73–2.78 Å. There are a spread of Pu–Al bond distances ranging from 2.94–3.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Pu and three Al atoms. All Co–Al bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Pu and six Al atoms. All Co–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Pu, four Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Co, and two Al atoms. The Al–Al bond length is 2.63 Å.
DOI: 10.17188/1724043
title: Materials Data on Hg8Br3O4 by Materials Project

description: HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and three equivalent Br1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.27 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and one Br1- atom. Both Hg–O bond lengths are 2.47 Å. The Hg–Br bond length is 3.02 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.90 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded to three O2- and one Br1- atom to form distorted corner-sharing HgBrO3 trigonal pyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.34 Å. The Hg–Br bond length is 2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg+1.38+ and one O2- atom. The O–O bond length is 1.40 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.
DOI: 10.17188/1724044
title: Materials Data on Ac3Y by Materials Project

description: Ac3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Y atoms to form AcAc8Y4 cuboctahedra that share corners with twelve equivalent AcAc8Y4 cuboctahedra, edges with eight equivalent YAc12 cuboctahedra, edges with sixteen AcAc8Y4 cuboctahedra, faces with four equivalent YAc12 cuboctahedra, and faces with fourteen AcAc8Y4 cuboctahedra. All Ac–Ac bond lengths are 3.90 Å. All Ac–Y bond lengths are 3.90 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Y atoms to form AcAc8Y4 cuboctahedra that share corners with four equivalent AcAc8Y4 cuboctahedra, corners with eight equivalent YAc12 cuboctahedra, edges with twenty-four AcAc8Y4 cuboctahedra, faces with six equivalent YAc12 cuboctahedra, and faces with twelve AcAc8Y4 cuboctahedra. All Ac–Y bond lengths are 3.90 Å. Y is bonded to twelve Ac atoms to form YAc12 cuboctahedra that share corners with four equivalent YAc12 cuboctahedra, corners with eight equivalent AcAc8Y4 cuboctahedra, edges with eight equivalent YAc12 cuboctahedra, edges with sixteen equivalent AcAc8Y4 cuboctahedra, faces with four equivalent YAc12 cuboctahedra, and faces with fourteen AcAc8Y4 cuboctahedra.
DOI: 10.17188/1724045
title: Materials Data on PmNdTl2 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: 10.17188/1724046
title: Materials Data on FeCu(PO4)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: 10.17188/1724047
title: Materials Data on Mg(ScS2)2 by Materials Project

description: Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.40–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five S2- atoms to form distorted ScS5 trigonal bipyramids that share corners with four equivalent ScS6 octahedra, corners with two equivalent ScS5 trigonal bipyramids, and a faceface with one ScS6 octahedra. The corner-sharing octahedra tilt angles range from 8–79°. There are a spread of Sc–S bond distances ranging from 2.49–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form distorted ScS6 octahedra that share corners with four equivalent ScS5 trigonal bipyramids, edges with two equivalent ScS6 octahedra, and a faceface with one ScS5 trigonal bipyramid. There are a spread of Sc–S bond distances ranging from 2.47–2.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Sc3+ atoms to form a mixture of distorted edge and corner-sharing SMgSc3 trigonal pyramids. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Sc3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms.
DOI: 10.17188/1724048
title: Materials Data on Mg3Fe(SiO4)2 by Materials Project

description: Mg3Fe(SiO4)2 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. 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 two equivalent FeO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1724049
title: Materials Data on Na2MgFe2(PO4)3 by Materials Project

description: Na2MgFe2(PO4)3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.94 Å. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.15 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 MgO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mg2+, one Fe+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mg2+, one Fe+2.50+, and one P5+ atom.
DOI: 10.17188/1724051
title: Materials Data on ErMnAl by Materials Project

description: ErMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.36 Å) Er–Er bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Er–Mn bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Er–Al bond lengths. Mn is bonded to six equivalent Er, two equivalent Mn, and four equivalent Al atoms to form MnEr6Mn2Al4 cuboctahedra that share corners with eight equivalent AlEr6Mn4Al2 cuboctahedra, corners with ten equivalent MnEr6Mn2Al4 cuboctahedra, edges with six equivalent MnEr6Mn2Al4 cuboctahedra, faces with six equivalent MnEr6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlEr6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.72 Å. All Mn–Al bond lengths are 2.70 Å. Al is bonded to six equivalent Er, four equivalent Mn, and two equivalent Al atoms to form AlEr6Mn4Al2 cuboctahedra that share corners with eight equivalent MnEr6Mn2Al4 cuboctahedra, corners with ten equivalent AlEr6Mn4Al2 cuboctahedra, edges with six equivalent AlEr6Mn4Al2 cuboctahedra, faces with six equivalent AlEr6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnEr6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.6084/m9.figshare.13685581
title: Yak dung seed bank on the Qinghai-Tibet Plateau—effects of grazing season, seed characteristics and foraging preferences.xlsx

description: Yak dung seed bank on the Qinghai-Tibet Plateau—effects of grazing season, seed characteristics and foraging preferences
DOI: 10.17188/1724052
title: Materials Data on YbYHg2 by Materials Project

description: YbYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.23 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Y atoms.
DOI: 10.6084/m9.figshare.13685581.v1
title: Yak dung seed bank on the Qinghai-Tibet Plateau—effects of grazing season, seed characteristics and foraging preferences.xlsx

description: Yak dung seed bank on the Qinghai-Tibet Plateau—effects of grazing season, seed characteristics and foraging preferences
DOI: 10.17188/1724678
title: Materials Data on Sb2TeRu by Materials Project

description: RuSb2Te is Skutterudite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ru2+ is bonded to four Sb and two equivalent Te2- atoms to form corner-sharing RuSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.66 Å) and two longer (2.67 Å) Ru–Sb bond lengths. Both Ru–Te bond lengths are 2.58 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ and two equivalent Sb atoms. There are one shorter (2.88 Å) and one longer (2.99 Å) Sb–Sb bond lengths. Te2- is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms.
DOI: 10.17188/1724680
title: Materials Data on CaMg6Co by Materials Project

description: CaMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. There are a spread of Ca–Mg bond distances ranging from 3.08–3.63 Å. Both Ca–Co bond lengths are 3.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca and two equivalent Co atoms. Both Mg–Co bond lengths are 2.94 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca atoms. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ca and one Co atom. The Mg–Co bond length is 2.73 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 3.16 Å. Co is bonded in a 10-coordinate geometry to two equivalent Ca and eight Mg atoms.
DOI: 10.17188/1724681
title: Materials Data on Ho2SnAu2 by Materials Project

description: Ho2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are two shorter (3.03 Å) and four longer (3.04 Å) Ho–Au bond lengths. Both Ho–Sn bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ho atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ho atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Ho atoms.
DOI: 10.17188/1724682
title: Materials Data on K2W4O13 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: 10.17188/1724683
title: Materials Data on Zr3Fe3C by Materials Project

description: Zr3Fe3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. Both Zr–C bond lengths are 2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with nine FeZr6Fe6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen FeZr6Fe6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–Fe bond lengths are 2.38 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with six equivalent FeZr6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1724684
title: Materials Data on As3Pb5BrO12 by Materials Project

description: Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.66 Å. Both Pb–Br bond lengths are 3.28 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.01 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Br1- atom. The O–Br bond length is 3.44 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.
DOI: 10.17188/1724685
title: Materials Data on SrLaTaMnO6 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: 10.17188/1724686
title: Materials Data on Rb5FeO4 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