cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720677
title: Materials Data on K2CS3O by Materials Project

description: K2CS3O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two K2CS3O ribbons oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.79 Å. C2- is bonded in a trigonal planar geometry to three S+0.67+ atoms. There are a spread of C–S bond distances ranging from 1.71–1.73 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a distorted water-like geometry to one C2- and one O2- atom. The S–O bond length is 1.56 Å. In the second S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one C2- atom. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a distorted see-saw-like geometry to three K1+ and one S+0.67+ atom.
DOI: 10.17188/1720679
title: Materials Data on CeAlAu by Materials Project

description: CeAuAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Au and six equivalent Al atoms to form a mixture of face and edge-sharing CeAl6Au6 cuboctahedra. All Ce–Au bond lengths are 3.23 Å. All Ce–Al bond lengths are 3.23 Å. Au is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Al atoms. All Au–Al bond lengths are 2.62 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Au atoms.
DOI: 10.17188/1720680
title: Materials Data on K3Ta by Materials Project

description: K3Ta is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ta atoms to form a mixture of distorted edge, corner, and face-sharing KK4Ta4 tetrahedra. All K–K bond lengths are 3.90 Å. All K–Ta bond lengths are 3.90 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent K atoms. Ta is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1720681
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.92 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1720682
title: Materials Data on K2Mg5Sn3 by Materials Project

description: K2Mg5Sn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to four equivalent Mg and five equivalent Sn atoms. All K–Mg bond lengths are 3.79 Å. There are one shorter (3.77 Å) and four longer (3.79 Å) K–Sn bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, two equivalent Mg, and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing MgK2Mg2Sn4 tetrahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.91 Å) and two longer (3.12 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and six Sn atoms. There are two shorter (3.35 Å) and four longer (3.53 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to twelve Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five equivalent K and five Mg atoms.
DOI: 10.17188/1720683
title: Materials Data on Li3Fe4(BO3)4 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: 10.17188/1720684
title: Materials Data on Mg2V3GaS8 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: 10.17188/1720685
title: Materials Data on LiMnOF2 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: 10.17188/1720686
title: Materials Data on TiBeCu2 by Materials Project

description: BeTiCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTiCu2 ribbons oriented in the (0, 1, 0) direction. Be is bonded in a linear geometry to two equivalent Cu atoms. Both Be–Cu bond lengths are 2.10 Å. Ti is bonded in a linear geometry to two equivalent Cu atoms. Both Ti–Cu bond lengths are 2.50 Å. Cu is bonded in a linear geometry to one Be and one Ti atom.
DOI: 10.17188/1720687
title: Materials Data on SrSmMn2O6 by Materials Project

description: SrSmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.84 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Sm3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Sm3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Sm3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1720688
title: Materials Data on Ba3OsN3 by Materials Project

description: Ba3OsN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.91–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.00 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.90–3.03 Å. Os3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Os–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 22–43°. In the second N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–42°. In the third N3- site, N3- is bonded to five Ba2+ and one Os3+ atom to form a mixture of distorted corner and edge-sharing NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 21–43°.
DOI: 10.17188/1720690
title: Materials Data on Li3Cr4PH3O16 by Materials Project

description: Li3Cr4PH3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one H1+ and three O2- atoms to form LiHO3 trigonal pyramids that share corners with three CrO4 tetrahedra. The Li–H bond length is 2.16 Å. All Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom.
DOI: 10.17188/1720691
title: Materials Data on Sr(ZnSn)2 by Materials Project

description: SrZn2Sn2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to eight Zn and eight Sn atoms. There are a spread of Sr–Zn bond distances ranging from 3.53–3.78 Å. There are a spread of Sr–Sn bond distances ranging from 3.51–3.77 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.65–2.85 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.75–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Sr and four equivalent Zn atoms to form a mixture of distorted edge and face-sharing SnSr4Zn4 tetrahedra.
DOI: 10.17188/1720692
title: Materials Data on Mg5(SiN3)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: 10.17188/1720693
title: Materials Data on Rb2NdAgBr6 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: 10.17188/1720694
title: Materials Data on Sm2FeSbO7 by Materials Project

description: Sm2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.25–2.57 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.58 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.05 Å) and four longer (2.08 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.00 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe3+ atoms to form distorted OSm2Fe2 tetrahedra that share corners with six OSm2Fe2 tetrahedra and an edgeedge with one OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1720695
title: Materials Data on Ce3AlZnS7 by Materials Project

description: Ce3ZnAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.04 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.05 Å. Zn2+ is bonded to six S2- atoms to form face-sharing ZnS6 octahedra. There are a spread of Zn–S bond distances ranging from 2.45–2.77 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent Zn2+ atoms to form distorted SCe3Zn2 square pyramids that share corners with two equivalent SCe3Zn2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Zn2 square pyramids, and faces with two SCe3Zn2 square pyramids. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Zn2+ atoms to form distorted SCe3Zn2 square pyramids that share corners with two equivalent SCe3Zn2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Zn2 square pyramids, and faces with two SCe3Zn2 square pyramids. In the third S2- site, S2- is bonded to three Ce3+ and two equivalent Zn2+ atoms to form distorted SCe3Zn2 square pyramids that share corners with two equivalent SCe3Zn2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Zn2 square pyramids, and faces with two SCe3Zn2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Ce3+ and one Al3+ atom to form distorted corner-sharing SCe3Al tetrahedra.
DOI: 10.17188/1720698
title: Materials Data on MnGeP2 by Materials Project

description: MnGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with four equivalent MnP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mn–P bond lengths are 2.30 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MnP4 tetrahedra. All Ge–P bond lengths are 2.40 Å. P3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing PMn2Ge2 tetrahedra.
DOI: 10.17188/1720699
title: Materials Data on SbAsH6(CF4)2 by Materials Project

description: AsH6(CF)2SbF6 crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight AsH6(CF)2 clusters and eight SbF6 clusters. In each AsH6(CF)2 cluster, C4+ is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.91 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. As3- is bonded in a distorted tetrahedral geometry to two equivalent C4+ and two equivalent F1- atoms. Both As–F bond lengths are 1.73 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one As3- atom. In each SbF6 cluster, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.
DOI: 10.17188/1720700
title: Materials Data on Ba5Al3Cu2 by Materials Project

description: Ba5Cu2Al3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ba, three equivalent Cu, and three equivalent Al atoms. All Ba–Ba bond lengths are 4.14 Å. All Ba–Cu bond lengths are 3.47 Å. All Ba–Al bond lengths are 3.68 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to four Ba and four Cu atoms. The Ba–Ba bond length is 3.61 Å. There are one shorter (3.74 Å) and three longer (4.11 Å) Ba–Cu bond lengths. In the third Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to four Ba, three equivalent Cu, and three equivalent Al atoms. All Ba–Ba bond lengths are 3.50 Å. All Ba–Cu bond lengths are 3.44 Å. All Ba–Al bond lengths are 3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Ba, three equivalent Cu, and six equivalent Al atoms. All Ba–Cu bond lengths are 4.03 Å. All Ba–Al bond lengths are 3.49 Å. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Cu and six equivalent Al atoms. All Ba–Cu bond lengths are 3.27 Å. All Ba–Al bond lengths are 3.42 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 3-coordinate geometry to nine Ba atoms. Al is bonded in a 1-coordinate geometry to six Ba, one Cu, and four equivalent Al atoms. There are two shorter (2.81 Å) and two longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1720703
title: Materials Data on Ni(CO3)2 by Materials Project

description: Ni(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Ni(CO3)2 ribbons oriented in the (0, 1, 0) direction. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.76 Å) and four longer (2.03 Å) Ni–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni4+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom.
DOI: 10.17188/1720705
title: Materials Data on Mn2VO4 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