cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738863
title: Materials Data on Mg5(C2O9)2 by Materials Project

description: Mg5(C2O9)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the second O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom.
DOI: 10.17188/1738864
title: Materials Data on Li4Fe3CoO8 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: 10.17188/1738865
title: Materials Data on Ce3Th3Si4 by Materials Project

description: Th3Ce3Si4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.08 Å) and four longer (3.13 Å) Th–Si bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.15 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six Si atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Ce–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Th, two equivalent Ce, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, four Ce, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four Th, four Ce, and one Si atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1738866
title: Materials Data on La2MgSi2 by Materials Project

description: MgLa2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 3.04 Å. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.18 Å) La–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent La3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1738867
title: Materials Data on Dy3Al2(Ni2H3)3 by Materials Project

description: Dy3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Dy–H bond distances ranging from 2.11–2.47 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.69 Å) and one longer (2.10 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.87 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Dy and one Al atom to form HDy3Al tetrahedra that share corners with three equivalent HDy2Ni4 octahedra, corners with four equivalent HDy3Al tetrahedra, edges with three equivalent HDy3Al tetrahedra, and a faceface with one HDy6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four equivalent Ni atoms to form HNi4 tetrahedra that share corners with four equivalent HNi4 tetrahedra and edges with two equivalent HDy2Ni4 octahedra. In the third H site, H is bonded to two equivalent Dy and four equivalent Ni atoms to form HDy2Ni4 octahedra that share corners with two equivalent HDy6 octahedra, corners with eight equivalent HDy3Al tetrahedra, and edges with four equivalent HNi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H site, H is bonded to six equivalent Dy atoms to form HDy6 octahedra that share corners with six equivalent HDy2Ni4 octahedra and faces with eight equivalent HDy3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738868
title: Materials Data on Cs2RbAuCl6 by Materials Project

description: Cs2RbAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.99 Å. 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.11 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Au3+ atom.
DOI: 10.17188/1738869
title: Materials Data on Dy2Cu(GeO4)2 by Materials Project

description: Dy2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.81 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.74 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Dy3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ODy2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Dy3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ODy2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Dy3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ODy2CuGe trigonal pyramids.
DOI: 10.17188/1738870
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1738871
title: Materials Data on YU2O6 by Materials Project

description: U2YO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.33 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U+4.50+ and one Y3+ atom to form a mixture of edge and corner-sharing OYU3 tetrahedra.
DOI: 10.17188/1738936
title: Materials Data on LiMn2(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: 10.6084/m9.figshare.13378628
title: Non-ammocoete larvae of Palaeozoic stem lampreys

description: Included in this project: a) surface reconstruction of the oral apparatus of Pipiscius; b) dataset used for phylogenetic analysis.
DOI: 10.17188/1738937
title: Materials Data on V3OF11 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: 10.6084/m9.figshare.13378628.v2
title: Non-ammocoete larvae of Palaeozoic stem lampreys

description: Included in this project: a) surface reconstruction of the oral apparatus of Pipiscius; b) dataset used for phylogenetic analysis.
DOI: 10.17188/1738938
title: Materials Data on Ba2(CrS2)5 by Materials Project

description: Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.
DOI: 10.17188/1738939
title: Materials Data on Y2AlCu by Materials Project

description: Y2CuAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CuAl ribbons oriented in the (0, 1, 0) direction. Y is bonded in a linear geometry to one Cu and one Al atom. The Y–Cu bond length is 2.82 Å. The Y–Al bond length is 2.93 Å. Cu is bonded in a linear geometry to two equivalent Y atoms. Al is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1738940
title: Materials Data on As2Se3S3(NF3)4 by Materials Project

description: Se(NS)2AsSe2S(NF3)2AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters, four AsSe2S(NF3)2 clusters, and four Se(NS)2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each AsSe2S(NF3)2 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ and one F1- atom. The Se–F bond length is 2.77 Å. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. S2- is bonded in a distorted bent 120 degrees geometry to two N+3.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each Se(NS)2 cluster, there are two inequivalent N+3.50+ sites. In the first N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.57 Å. In the second N+3.50+ site, N+3.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 1-coordinate geometry to one N+3.50+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.50+ atom.
DOI: 10.17188/1738941
title: Materials Data on Cs2LiBr3 by Materials Project

description: Cs2LiBr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.69 Å) and four longer (3.82 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.21 Å. Li1+ is bonded to four Br1- atoms to form corner-sharing LiBr4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.64 Å) Li–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1738942
title: Materials Data on U2Co3CuGe4 by Materials Project

description: U2Co3CuGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six Co, two equivalent Cu, and eight Ge atoms. There are four shorter (3.15 Å) and two longer (3.21 Å) U–Co bond lengths. Both U–Cu bond lengths are 3.21 Å. All U–Ge bond lengths are 3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.35 Å. In the second Co site, Co is bonded to four equivalent U and four equivalent Ge atoms to form distorted CoU4Ge4 tetrahedra that share edges with four equivalent CoU4Ge4 tetrahedra and faces with four equivalent CuU4Ge4 tetrahedra. All Co–Ge bond lengths are 2.38 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.35 Å. Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share edges with four equivalent CuU4Ge4 tetrahedra and faces with four equivalent CoU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Co, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Co, and one Ge atom.
DOI: 10.17188/1738943
title: Materials Data on Mn3Re by Materials Project

description: ReMn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to fourteen Mn atoms. There are eight shorter (2.52 Å) and six longer (2.91 Å) Re–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent Re and four equivalent Mn atoms. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to six equivalent Re and eight equivalent Mn atoms.
DOI: 10.17188/1738944
title: Materials Data on PrSiOs2C by Materials Project

description: PrOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Pr–C bond lengths are 2.75 Å. Os+1.50- is bonded in a 1-coordinate geometry to three equivalent Si4+ and one C4- atom. All Os–Si bond lengths are 2.52 Å. The Os–C bond length is 1.90 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Pr3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CPr4Os2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1738945
title: Materials Data on LiB11 by Materials Project

description: LiB11 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to twenty B atoms. There are four shorter (2.37 Å) and sixteen longer (2.61 Å) Li–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There is two shorter (1.79 Å) and four longer (1.82 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Li and seven B atoms. There are a spread of B–B bond distances ranging from 1.79–1.96 Å. In the third B site, B is bonded in a 2-coordinate geometry to two equivalent Li and eight B atoms. There are a spread of B–B bond distances ranging from 1.79–2.26 Å. In the fourth B site, B is bonded in a distorted hexagonal bipyramidal geometry to eight B atoms.
DOI: 10.17188/1738946
title: Materials Data on Ta2O5 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: 10.17188/1738947
title: Materials Data on Nd2MgS4 by Materials Project

description: MgNd2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.54 Å. Nd3+ is bonded to six equivalent S2- atoms to form NdS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent NdS6 octahedra. All Nd–S bond lengths are 2.84 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Nd3+ atoms.