cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754517
title: Materials Data on Tb6Al43Cr4 by Materials Project

description: Tb6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one Cr, and fifteen Al atoms. The Tb–Tb bond length is 3.41 Å. The Tb–Cr bond length is 3.50 Å. There are a spread of Tb–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.09 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.03 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form a mixture of face and corner-sharing AlTb3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one Cr, and seven Al atoms. The Al–Al bond length is 2.75 Å.
DOI: 10.17188/1754518
title: Materials Data on Al5(CuO4)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: 10.17188/1754519
title: Materials Data on La2ScSi2 by Materials Project

description: La2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.20 Å) La–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.99 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.
DOI: 10.17188/1754520
title: Materials Data on CaH16C4N8(ClO2)2 by Materials Project

description: CaC4N8H16(O2Cl)2 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CaC4N8H16(O2Cl)2 clusters. Ca2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Ca–O bond lengths. Both Ca–Cl bond lengths are 2.84 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1754523
title: Materials Data on KRb2GaCl6 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: 10.17188/1754524
title: Materials Data on Tb2CuAg by Materials Project

description: Tb2AgCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cu atoms. All Tb–Ag bond lengths are 3.16 Å. All Tb–Cu bond lengths are 3.03 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1754525
title: Materials Data on Rb2Ni(PS3)2 by Materials Project

description: Rb2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.99 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.48–2.52 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Rb1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Ni2+, and one P4+ atom.
DOI: 10.17188/1754527
title: Materials Data on MnInF3 by Materials Project

description: InMnF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one indium molecule and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.15 Å) and three longer (2.16 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1754529
title: Materials Data on Mn6O5F7 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: 10.17188/1754530
title: Materials Data on La4Se3N2 by Materials Project

description: La4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.21–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.08–3.11 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with eight SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, edges with five SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with ten equivalent SeLa6 octahedra, corners with four equivalent NLa4 tetrahedra, edges with two equivalent SeLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and faces with two equivalent SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. In the second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with seven SeLa6 octahedra, corners with six equivalent NLa4 tetrahedra, edges with six equivalent SeLa6 octahedra, edges with three equivalent NLa4 tetrahedra, and a faceface with one SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°.
DOI: 10.17188/1754531
title: Materials Data on TaTe4Ru by Materials Project

description: TaRuTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaRuTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.97 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent RuTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.69–2.94 Å. There are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.68–2.75 Å. In the second Ru3+ site, Ru3+ is bonded to six Te2- atoms to form distorted RuTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with four RuTe6 octahedra. There are a spread of Ru–Te bond distances ranging from 2.69–2.76 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ru3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ru3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ru3+ atom.
DOI: 10.17188/1754532
title: Materials Data on Na2CuAg2(SO)2 by Materials Project

description: Na2Ag2Cu(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. All Na–O bond lengths are 2.45 Å. Ag2+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing AgS4 tetrahedra. All Ag–S bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.14 Å. All Cu–O bond lengths are 1.96 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Na1+, four equivalent Ag2+, and one Cu2+ atom. O2- is bonded to four equivalent Na1+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1754533
title: Materials Data on Hg8Br3O4 by Materials Project

description: Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.
DOI: 10.17188/1754534
title: Materials Data on TiNb2Re by Materials Project

description: TiNb2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiNb2Re ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Nb atoms. Both Ti–Nb bond lengths are 2.39 Å. Nb is bonded in a linear geometry to one Ti and one Re atom. The Nb–Re bond length is 2.25 Å. Re is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1754535
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.13–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are four shorter (2.10 Å) and two longer (2.37 Å) Li–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.40 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (1.94 Å) and two longer (2.22 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1754536
title: Materials Data on V5Se4 by Materials Project

description: V5Se4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All V–Se bond lengths are 2.65 Å. In the second V site, V is bonded to five equivalent Se atoms to form a mixture of distorted corner and edge-sharing VSe5 square pyramids. There are a spread of V–Se bond distances ranging from 2.48–2.53 Å. Se is bonded in a 6-coordinate geometry to six V atoms.
DOI: 10.17188/1754537
title: Materials Data on Li2Ti3VO8 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: 10.17188/1754538
title: Materials Data on MoCl6 by Materials Project

description: MoCl6 is Hg_xSn structured and crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one hexachloromolybdenum molecule. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.31 Å. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1754539
title: Materials Data on CaLa2Mn3O9 by Materials Project

description: CaLa2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.72 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.75 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.04 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.02 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Mn+3.33+ atoms.
DOI: 10.17188/1754540
title: Materials Data on Na3YBr6 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