cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728101
title: Materials Data on Tb6InCo2 by Materials Project

description: Tb6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.79 Å) and one longer (3.23 Å) Tb–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.92 Å) and one longer (3.22 Å) Tb–Co bond lengths. There are one shorter (3.25 Å) and one longer (3.66 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.75 Å) and two longer (2.88 Å) Tb–Co bond lengths. The Tb–In bond length is 3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tb and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Tb atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Tb atoms.
DOI: 10.17188/1728102
title: Materials Data on PrYSn6 by Materials Project

description: PrYSn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Sn atoms to form PrSn12 cuboctahedra that share corners with four equivalent PrSn12 cuboctahedra, corners with eight equivalent YSn12 cuboctahedra, edges with eight equivalent SnY4Sn8 cuboctahedra, faces with two equivalent YSn12 cuboctahedra, and faces with four equivalent PrSn12 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Pr–Sn bond lengths. Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with eight equivalent PrSn12 cuboctahedra, faces with two equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.39 Å) Y–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Y and eight equivalent Sn atoms to form distorted SnY4Sn8 cuboctahedra that share corners with four equivalent SnY4Sn8 cuboctahedra, edges with eight equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to two equivalent Pr, two equivalent Y, and two equivalent Sn atoms.
DOI: 10.17188/1728103
title: Materials Data on RbDy(MoO4)2 by Materials Project

description: RbDy(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. Dy3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Dy3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Dy3+, and one Mo6+ atom.
DOI: 10.17188/1728104
title: Materials Data on Ba3RuF6 by Materials Project

description: Ba3RuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.73 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted corner and edge-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ba–F bond distances ranging from 2.67–2.70 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of distorted corner and edge-sharing BaF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ba–F bond lengths. Ru is bonded in a 2-coordinate geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 2.33–2.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ba and one Ru atom. In the second F site, F is bonded to three Ba and one Ru atom to form corner-sharing FBa3Ru trigonal pyramids.
DOI: 10.17188/1728105
title: Materials Data on Ce2Si9Ni17 by Materials Project

description: Ce2Ni17Si9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.18 Å) and four longer (3.31 Å) Ce–Si bond lengths. There are five inequivalent Ni+1.76+ sites. In the first Ni+1.76+ site, Ni+1.76+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.49 Å. In the second Ni+1.76+ site, Ni+1.76+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Ni–Si bond lengths. In the third Ni+1.76+ site, Ni+1.76+ is bonded to four Si4- atoms to form distorted NiSi4 tetrahedra that share corners with two equivalent SiSi4Ni8 cuboctahedra and edges with two equivalent NiSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.49 Å) Ni–Si bond lengths. In the fourth Ni+1.76+ site, Ni+1.76+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.56 Å. In the fifth Ni+1.76+ site, Ni+1.76+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.30 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, eight Ni+1.76+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, nine Ni+1.76+, and one Si4- atom. The Si–Si bond length is 2.67 Å. In the third Si4- site, Si4- is bonded to eight Ni+1.76+ and four equivalent Si4- atoms to form SiSi4Ni8 cuboctahedra that share corners with eight equivalent NiSi4 tetrahedra.
DOI: 10.17188/1728106
title: Materials Data on Cu3AsO7 by Materials Project

description: Cu3AsO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu3AsO7 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.93 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.97 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one As5+ atom.
DOI: 10.6084/m9.figshare.13685842.v1
title: Supplementary Data and Code from A novel metabarcoding primer pair for environmental DNA analysis of Cephalopoda (Mollusca) targeting the nuclear 18S rRNA region

description: The zip file contains an R-markdown file "Data_analysis.Rmd" and all the required input files used therein.
DOI: 10.17188/1728107
title: Materials Data on Mn4Se4O15 by Materials Project

description: Mn4Se4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.38 Å. In the second Mn6+ site, Mn6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.74–2.29 Å. In the third Mn6+ site, Mn6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.32 Å. In the fourth Mn6+ site, Mn6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.22 Å. There are four inequivalent Se+1.50+ sites. In the first Se+1.50+ site, Se+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se+1.50+ site, Se+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.81 Å. In the third Se+1.50+ site, Se+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+1.50+ site, Se+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mn6+ and one Se+1.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one Se+1.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Se+1.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se+1.50+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.
DOI: 10.6084/m9.figshare.13685842
title: Supplementary Data and Code from A novel metabarcoding primer pair for environmental DNA analysis of Cephalopoda (Mollusca) targeting the nuclear 18S rRNA region

description: The zip file contains an R-markdown file "Data_analysis.Rmd" and all the required input files used therein.
DOI: 10.17188/1728109
title: Materials Data on Li2Fe(SiO3)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: 10.17188/1728110
title: Materials Data on SmF2 by Materials Project

description: SmF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Sm–F bond lengths are 2.48 Å. F1- is bonded to four equivalent Sm2+ atoms to form a mixture of edge and corner-sharing FSm4 tetrahedra.
DOI: 10.17188/1728111
title: Materials Data on MgCr8Fe3O16 by Materials Project

description: MgCr8Fe3O16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Mg–O bond lengths are 2.02 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with six CrO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five FeO4 tetrahedra, and edges with six CrO6 octahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form a mixture of distorted corner and edge-sharing OMgCr3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OCr3Fe trigonal pyramids.
DOI: 10.17188/1728112
title: Materials Data on ZnNF3 by Materials Project

description: (ZnF3)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one ZnF3 framework. In the ZnF3 framework, Zn2+ is bonded to six equivalent F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1728113
title: Materials Data on Mo8P9Br(N3O14)4 by Materials Project

description: (Mo2P2O13)4(N2)4PO4N4Br crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of eight ammonia molecules; one phosphoric acid molecule; one N4Br cluster; and two Mo2P2O13 sheets oriented in the (0, 0, 1) direction. In the N4Br cluster, N is bonded in a single-bond geometry to one Br atom. The N–Br bond length is 2.17 Å. Br is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. In each Mo2P2O13 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.73–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Mo and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Mo and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1728115
title: Materials Data on La3SnC by Materials Project

description: La3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All La–Sn bond lengths are 3.69 Å. Both La–C bond lengths are 2.61 Å. Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twelve equivalent SnLa12 cuboctahedra, faces with six equivalent SnLa12 cuboctahedra, and faces with eight equivalent CLa6 octahedra. C is bonded to six equivalent La atoms to form CLa6 octahedra that share corners with six equivalent CLa6 octahedra and faces with eight equivalent SnLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1728116
title: Materials Data on Sc2TcRu by Materials Project

description: Sc2TcRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2TcRu ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Tc and one Ru atom. The Sc–Tc bond length is 2.35 Å. The Sc–Ru bond length is 2.19 Å. Tc is bonded in a linear geometry to two equivalent Sc atoms. Ru is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1728117
title: Materials Data on HfTaFe4 by Materials Project

description: HfTaFe4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to three equivalent Hf, one Ta, and twelve Fe atoms. All Hf–Hf bond lengths are 3.00 Å. The Hf–Ta bond length is 2.99 Å. There are nine shorter (2.86 Å) and three longer (2.90 Å) Hf–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to one Hf, three equivalent Ta, and twelve Fe atoms. All Ta–Ta bond lengths are 2.96 Å. There are three shorter (2.79 Å) and nine longer (2.85 Å) Ta–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form FeHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeHf6Fe6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeHf3Ta3Fe6 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded to three equivalent Hf, three equivalent Ta, and six Fe atoms to form FeHf3Ta3Fe6 cuboctahedra that share corners with eighteen FeHf6Fe6 cuboctahedra, edges with six equivalent FeHf3Ta3Fe6 cuboctahedra, and faces with eighteen FeHf6Fe6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Fe–Fe bond lengths.
DOI: 10.17188/1728118
title: Materials Data on Li8Ag5 by Materials Project

description: Ag5Li8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 11-coordinate geometry to five Li and six Ag atoms. All Li–Li bond lengths are 2.84 Å. There are a spread of Li–Ag bond distances ranging from 2.74–3.07 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to three equivalent Li and six Ag atoms. There are three shorter (2.77 Å) and three longer (2.87 Å) Li–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to nine Li and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the second Ag site, Ag is bonded in a 4-coordinate geometry to ten Li and three Ag atoms. The Ag–Ag bond length is 2.82 Å.
DOI: 10.17188/1728120
title: Materials Data on Nd2MgSe4 by Materials Project

description: MgNd2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.76 Å) and four longer (3.38 Å) Mg–Se bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.33 Å. Se2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and four equivalent Nd3+ atoms.
DOI: 10.17188/1728121
title: Materials Data on Ba6Yb6Al13Si11N29O13 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