cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282380
title: Materials Data on NdO3 by Materials Project

description: NdO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Nd and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O site, O is bonded in a trigonal planar geometry to two Nd and one O atom. In the fifth O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom.
DOI: 10.17188/1282381
title: Materials Data on La2Th3O9 by Materials Project

description: Th3La2O9 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.52 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.57 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with fourteen OLa4 tetrahedra and edges with five OLa2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OLa2Th2 tetrahedra.
DOI: 10.17188/1282382
title: Materials Data on Ba2In2O5 by Materials Project

description: Ba2In2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1282383
title: Materials Data on Li3MnP2 (SG:17) 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: 10.17188/1282385
title: Materials Data on Tb2YbS4 by Materials Project

description: YbTb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent TbS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent TbS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.02 Å) Yb–S bond lengths. Tb3+ is bonded to eight equivalent S2- atoms to form distorted TbS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent TbS8 hexagonal bipyramids, edges with four equivalent TbS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–3.01 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Tb3+ atoms to form a mixture of distorted edge, face, and corner-sharing STb4Yb2 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1282387
title: Materials Data on Li17(MnAs2)4 (SG:1) 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: 10.17188/1282389
title: Materials Data on Lu4Zr3O12 by Materials Project

description: Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.53 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLu2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form distorted OLu2Zr2 tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OLu3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form distorted OLu3Zr tetrahedra that share corners with six OLu3Zr tetrahedra and edges with three OLu2Zr2 tetrahedra.
DOI: 10.17188/1282390
title: Materials Data on Cu2HgI4 by Materials Project

description: Cu2HgI4 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Cu2HgI4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. Hg2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Hg–I bond lengths are 2.92 Å. I1- is bonded in a 3-coordinate geometry to two Cu1+ and one Hg2+ atom.
DOI: 10.17188/1282394
title: Materials Data on SnPSe3 by Materials Project

description: SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.
DOI: 10.17188/1282396
title: Materials Data on Gd5(RuO7)2 by Materials Project

description: Gd5(RuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two RuO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Gd–O bond distances ranging from 2.21–2.51 Å. In the second Gd site, Gd is bonded in a distorted square co-planar geometry to eight O atoms. There are four shorter (2.25 Å) and four longer (2.82 Å) Gd–O bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.91 Å) and two longer (2.02 Å) Ru–O bond length. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.90 Å) and two longer (2.00 Å) Ru–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Gd and one Ru atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Ru atom. In the fourth O site, O is bonded to two equivalent Gd and two Ru atoms to form distorted corner-sharing OGd2Ru2 trigonal pyramids.
DOI: 10.17188/1282397
title: Materials Data on Li3YbCl6 by Materials Project

description: Li3YbCl6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl5 trigonal bipyramids, and an edgeedge with one YbCl7 pentagonal bipyramid. There are a spread of Li–Cl bond distances ranging from 2.33–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.35–3.02 Å. In the third Li1+ site, Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with three equivalent LiCl4 tetrahedra, and edges with two equivalent YbCl7 pentagonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.48–2.67 Å. Yb3+ is bonded to seven Cl1- atoms to form distorted YbCl7 pentagonal bipyramids that share corners with two equivalent YbCl7 pentagonal bipyramids, corners with two equivalent LiCl4 tetrahedra, corners with two equivalent LiCl5 trigonal bipyramids, an edgeedge with one LiCl4 tetrahedra, and edges with two equivalent LiCl5 trigonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.71–2.99 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded to three Li1+ and one Yb3+ atom to form distorted edge-sharing ClLi3Yb tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Li1+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Yb3+ atoms to form distorted ClLi2Yb2 trigonal pyramids that share corners with two equivalent ClLi2Yb2 trigonal pyramids and edges with two equivalent ClLi3Yb tetrahedra.
DOI: 10.17188/1282398
title: Materials Data on K3ClO by Materials Project

description: K3OCl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) K–O bond lengths. Both K–Cl bond lengths are 3.40 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and two Cl1- atoms. Both K–O bond lengths are 2.64 Å. Both K–Cl bond lengths are 3.50 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.42 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms.
DOI: 10.17188/1282399
title: Materials Data on Al6B5(O5F)3 by Materials Project

description: Al6B5(O5F)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing AlO5F octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. The Al–F bond length is 1.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one B3+ atom. F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1282400
title: Materials Data on U11S20 by Materials Project

description: U11S20 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. there are four inequivalent U+3.64+ sites. In the first U+3.64+ site, U+3.64+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.41 Å) and four longer (2.59 Å) U–S bond lengths. In the second U+3.64+ site, U+3.64+ is bonded in a 9-coordinate geometry to three U+3.64+ and six S2- atoms. There are two shorter (2.47 Å) and one longer (2.64 Å) U–U bond lengths. There are a spread of U–S bond distances ranging from 2.43–3.09 Å. In the third U+3.64+ site, U+3.64+ is bonded in a 9-coordinate geometry to four U+3.64+ and five S2- atoms. There are a spread of U–U bond distances ranging from 2.56–2.61 Å. There are a spread of U–S bond distances ranging from 2.53–3.13 Å. In the fourth U+3.64+ site, U+3.64+ is bonded in a 10-coordinate geometry to six U+3.64+ and four S2- atoms. There are two shorter (2.73 Å) and two longer (2.86 Å) U–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two U+3.64+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.25–2.78 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four U+3.64+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.35–2.58 Å. In the third S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent U+3.64+ and seven S2- atoms. There are a spread of S–S bond distances ranging from 2.41–2.91 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to five U+3.64+ and one S2- atom. The S–S bond length is 2.98 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U+3.64+ and eight S2- atoms. Both S–S bond lengths are 2.24 Å.
DOI: 10.17188/1282402
title: Materials Data on Na3Sm7Cl24 by Materials Project

description: Na3Sm7Cl24 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.98 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.75 Å) and three longer (3.19 Å) Na–Cl bond lengths. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.85 Å) and three longer (2.99 Å) Sm–Cl bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.88–2.92 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Sm3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Sm2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1282403
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There is two shorter (1.95 Å) and two longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.10 Å) Mg–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.75 Å) and four longer (1.91 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra.