cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749620
title: Materials Data on Er3ScS6 by Materials Project

description: Er3ScS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.78–2.96 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one ScS6 octahedra, corners with two equivalent ErS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Er–S bond distances ranging from 2.65–2.92 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Er–S bond distances ranging from 2.62–2.74 Å. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ScS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Sc–S bond distances ranging from 2.55–2.67 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr5 square pyramids, corners with two equivalent SEr3Sc2 trigonal bipyramids, an edgeedge with one SEr5 square pyramid, and edges with seven SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Sc3+ atoms to form distorted SEr3Sc2 trigonal bipyramids that share corners with two equivalent SEr5 square pyramids, corners with four equivalent SErSc3 tetrahedra, corners with two equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr5 square pyramid, an edgeedge with one SErSc3 tetrahedra, and edges with five SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Sc3+ atom. In the fifth S2- site, S2- is bonded to one Er3+ and three equivalent Sc3+ atoms to form distorted SErSc3 tetrahedra that share corners with three equivalent SEr5 square pyramids, corners with two equivalent SErSc3 tetrahedra, corners with four equivalent SEr3Sc2 trigonal bipyramids, edges with two equivalent SErSc3 tetrahedra, and an edgeedge with one SEr3Sc2 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Er3+ atoms to form distorted SEr5 square pyramids that share corners with three equivalent SErSc3 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with four equivalent SEr5 square pyramids, and edges with two SEr5 trigonal bipyramids.
DOI: 10.17188/1749621
title: Materials Data on Al2FeP2(HO)18 by Materials Project

description: Fe(OH)2(AlPO4(H2O)2)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one iron dihydroxide molecule; four water molecules; and one AlPO4(H2O)2 sheet oriented in the (0, 0, 1) direction. In the AlPO4(H2O)2 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1749622
title: Materials Data on Nd(Mg10Ni)2 by Materials Project

description: Nd(Mg10Ni)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nd, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.41 Å. The Mg–Nd bond length is 3.54 Å. The Mg–Ni bond length is 3.00 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 2.80 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Nd atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Nd bond lengths are 3.43 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Ni atoms. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Ni bond lengths are 2.81 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Nd, and one Ni atom to form distorted MgNdMg10Ni cuboctahedra that share corners with fourteen equivalent MgNdMg10Ni cuboctahedra, an edgeedge with one MgNdMg10Ni cuboctahedra, edges with three equivalent NiMg12 cuboctahedra, a faceface with one NiMg12 cuboctahedra, and faces with eight equivalent MgNdMg10Ni cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Nd bond length is 3.53 Å. The Mg–Ni bond length is 3.05 Å. Nd is bonded in a 4-coordinate geometry to sixteen Mg atoms. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, edges with twelve equivalent MgNdMg10Ni cuboctahedra, and faces with four equivalent MgNdMg10Ni cuboctahedra.
DOI: 10.17188/1749623
title: Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

description: Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Y–O bond lengths. There are five inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1749624
title: Materials Data on Ni4N by Materials Project

description: Ni4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent NiNi12 cuboctahedra, faces with six equivalent NiNi12 cuboctahedra, and faces with eight equivalent NNi6 octahedra. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent N atoms. Both Ni–N bond lengths are 1.86 Å. N is bonded to six equivalent Ni atoms to form NNi6 octahedra that share corners with six equivalent NNi6 octahedra and faces with eight equivalent NiNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1749625
title: Materials Data on Zr2Ti(PbO3)3 by Materials Project

description: Zr2Ti(PbO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.05–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.40 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.03 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.04 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1749626
title: Materials Data on Ti2C2O9 by Materials Project

description: Ti2C2O9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ti atom.
DOI: 10.17188/1749627
title: Materials Data on K3Rh by Materials Project

description: K3Rh crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.16 Å. In the second K site, K is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. There are one shorter (3.34 Å) and two longer (3.39 Å) K–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to eight K atoms.
DOI: 10.17188/1749628
title: Materials Data on GdBiPd by Materials Project

description: GdPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing GdBi6Pd4 tetrahedra. All Gd–Pd bond lengths are 2.96 Å. All Gd–Bi bond lengths are 3.41 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.96 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pd atoms.
DOI: 10.17188/1749629
title: Materials Data on MgAlAu2 by Materials Project

description: MgAu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.82 Å. Au is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Au–Al bond lengths are 2.82 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1749630
title: Materials Data on Ce(Mg4Al3)4 by Materials Project

description: Ce(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Ce, and twelve Al atoms. All Mg–Mg bond lengths are 3.17 Å. The Mg–Ce bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.25 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.30 Å. The Mg–Ce bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.21 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Ce, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.37 Å. The Mg–Ce bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.80–3.18 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.32 Å. Ce is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are six shorter (3.23 Å) and three longer (3.26 Å) Ce–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Ce, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ce, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1749631
title: Materials Data on Sc5(Si5Rh2)2 by Materials Project

description: Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Rh–Si bond distances ranging from 2.35–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Rh3+, and one Si+2.40- atom. The Si–Si bond length is 2.31 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1749632
title: Materials Data on NiTeSe by Materials Project

description: NiSeTe is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ni4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form edge-sharing NiTe3Se3 octahedra. All Ni–Te bond lengths are 2.56 Å. All Ni–Se bond lengths are 2.46 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Ni4+ and three equivalent Se2- atoms. All Te–Se bond lengths are 3.36 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ni4+ and three equivalent Te2- atoms.
DOI: 10.17188/1749634
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 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 2.75–3.03 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 2.65–2.93 Å. In the fifth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms.
DOI: 10.17188/1749635
title: Materials Data on K2RbCeBr6 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: 10.17188/1749636
title: Materials Data on Li2MnSi4O11 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