cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206295
title: Materials Data on WBr4O by Materials Project

description: WOBr4 crystallizes in the tetragonal I4 space group. The structure is one-dimensional and consists of two WOBr4 ribbons oriented in the (0, 0, 1) direction. W6+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.90 Å) and one longer (1.95 Å) W–O bond length. All W–Br bond lengths are 2.50 Å. O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1206296
title: Materials Data on Ag2W2O7 by Materials Project

description: Ag2W2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.22 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.21–2.85 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms.
DOI: 10.17188/1206298
title: Materials Data on W(ClO)2 by Materials Project

description: WO2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Cl2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. Both W–Cl bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1206304
title: Materials Data on BiO2 by Materials Project

description: BiO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Bi–O bond lengths are 2.39 Å. O is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1206305
title: Materials Data on SrCu2O3 by Materials Project

description: SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1206306
title: Materials Data on Ta2I5 by Materials Project

description: Ta2I5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2I5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–2.99 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–3.00 Å. There are five inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Ta atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two Ta atoms.
DOI: 10.17188/1206307
title: Materials Data on NdO3 by Materials Project

description: NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Nd atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nd atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Nd and two equivalent O atoms. Both O–O bond lengths are 1.84 Å. In the fourth O site, O is bonded in a square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1206308
title: Materials Data on Tb4H9 by Materials Project

description: Tb4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the second Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. In the third Tb site, Tb is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Tb–H bond distances ranging from 2.22–2.60 Å. In the fourth Tb site, Tb is bonded in a distorted body-centered cubic geometry to ten H atoms. There are eight shorter (2.28 Å) and two longer (2.61 Å) Tb–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to four Tb atoms to form HTb4 tetrahedra that share corners with three equivalent HTb6 octahedra, corners with sixteen equivalent HTb4 tetrahedra, edges with six equivalent HTb4 tetrahedra, and a faceface with one HTb6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. In the second H site, H is bonded to six Tb atoms to form HTb6 octahedra that share corners with four equivalent HTb6 octahedra, corners with twenty-four equivalent HTb4 tetrahedra, and faces with eight equivalent HTb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206309
title: Materials Data on Si3O by Materials Project

description: Si3O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to two equivalent Si and one O atom. Both Si–Si bond lengths are 2.49 Å. The Si–O bond length is 1.61 Å. In the second Si site, Si is bonded in a single-bond geometry to two equivalent Si and one O atom. There are one shorter (2.46 Å) and one longer (2.49 Å) Si–Si bond lengths. The Si–O bond length is 1.64 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms.
DOI: 10.17188/1206310
title: Materials Data on KAuSe5 by Materials Project

description: KAuSe5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.
DOI: 10.17188/1206311
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1206312
title: Materials Data on Ce2Se3 by Materials Project

description: Ce2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.96–3.26 Å. In the second Ce3+ site, Ce3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.14 Å. In the third Ce3+ site, Ce3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCe5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCe5 square pyramids.
DOI: 10.17188/1206313
title: Materials Data on Ca3Ru2O7 by Materials Project

description: Ca3Ru2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Ru4+ atoms to form distorted OCa3Ru2 trigonal bipyramids that share corners with five OCa2Ru2 tetrahedra, corners with two equivalent OCa3Ru2 trigonal bipyramids, edges with three OCa2Ru2 tetrahedra, and edges with three equivalent OCa3Ru2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with four OCa2Ru2 tetrahedra, corners with eight equivalent OCa3Ru2 trigonal bipyramids, and edges with two equivalent OCa3Ru2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one Ru4+ atom to form distorted OCa3Ru tetrahedra that share corners with seven OCa2Ru2 tetrahedra, a cornercorner with one OCa3Ru2 trigonal bipyramid, and edges with two equivalent OCa3Ru2 trigonal bipyramids.
DOI: 10.17188/1206314
title: Materials Data on Ga2Te3 by Materials Project

description: Ga2Te3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ga2Te3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.76 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.58 Å) and two longer (2.68 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.
DOI: 10.17188/1206315
title: Materials Data on Pr2Te3 by Materials Project

description: Pr2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to eight Te2- atoms to form a mixture of distorted edge, face, and corner-sharing PrTe8 hexagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.23–3.41 Å. In the second Pr3+ site, Pr3+ is bonded to eight Te2- atoms to form a mixture of distorted edge, face, and corner-sharing PrTe8 hexagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.23–3.45 Å. In the third Pr3+ site, Pr3+ is bonded to eight Te2- atoms to form a mixture of distorted edge, face, and corner-sharing PrTe8 hexagonal bipyramids. There are a spread of Pr–Te bond distances ranging from 3.20–3.47 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Te2- site, Te2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing TePr5 square pyramids. In the third Te2- site, Te2- is bonded to five Pr3+ atoms to form a mixture of distorted edge, face, and corner-sharing TePr5 square pyramids.
DOI: 10.17188/1206317
title: Materials Data on Nd2S3 by Materials Project

description: Nd2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.22 Å. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.05 Å. In the third Nd3+ site, Nd3+ is bonded to eight S2- atoms to form a mixture of distorted edge, corner, and face-sharing NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the third S2- site, S2- is bonded to five Nd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SNd5 square pyramids.
DOI: 10.17188/1206318
title: Materials Data on U4N7 by Materials Project

description: U4N7 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are five inequivalent U+5.25+ sites. In the first U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–N bond distances ranging from 2.20–2.39 Å. In the second U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–N bond distances ranging from 2.20–2.43 Å. In the third U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–N bond distances ranging from 2.20–2.39 Å. In the fourth U+5.25+ site, U+5.25+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. There are a spread of U–N bond distances ranging from 2.22–2.24 Å. In the fifth U+5.25+ site, U+5.25+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of U–N bond distances ranging from 2.28–2.44 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the second N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the third N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fourth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fifth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the sixth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the seventh N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.
DOI: 10.17188/1206320
title: Materials Data on Sm2Se3 by Materials Project

description: Sm2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.27 Å. In the second Sm3+ site, Sm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.14 Å. In the third Sm3+ site, Sm3+ is bonded to eight Se2- atoms to form a mixture of distorted corner, edge, and face-sharing SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.96–3.22 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm5 square pyramids. In the third Se2- site, Se2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeSm5 square pyramids.
DOI: 10.17188/1206321
title: Materials Data on Bi13O20 by Materials Project

description: Bi13O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. there are two inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to four equivalent O2- atoms to form corner-sharing BiO4 tetrahedra. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms.