cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192706
title: Materials Data on NdRu2 by Materials Project

description: NdRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Nd–Ru bond lengths are 3.18 Å. Ru is bonded to six equivalent Nd and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuNd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å.
DOI: 10.17188/1192707
title: Materials Data on Cs3SbSe4 by Materials Project

description: Cs3SbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.18 Å. Sb5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SeCs5Sb octahedra.
DOI: 10.17188/1192708
title: Materials Data on Sm2SiTeO4 by Materials Project

description: Sm2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.39 Å. There are a spread of Sm–O bond distances ranging from 2.47–2.53 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to one Te2- and seven O2- atoms. The Sm–Te bond length is 3.29 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Sm3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.43–3.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sm3+ and one Si4+ atom.
DOI: 10.17188/1192709
title: Materials Data on ZrAu4 by Materials Project

description: Au4Zr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to twelve Au1- atoms to form a mixture of edge and face-sharing ZrAu12 cuboctahedra. There are a spread of Zr–Au bond distances ranging from 2.92–3.00 Å. There are four inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Zr4+ atoms. In the second Au1- site, Au1- is bonded to two equivalent Zr4+ atoms to form distorted corner-sharing AuZr2 cuboctahedra. In the third Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Zr4+ atoms. In the fourth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1192710
title: Materials Data on Ba4Si20Au3 by Materials Project

description: Ba4Au3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.40- atoms. There are eight shorter (3.35 Å) and twelve longer (3.43 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.40- atoms. All Ba–Si bond lengths are 3.56 Å. Au is bonded in a tetrahedral geometry to four equivalent Si+0.40- atoms. All Au–Si bond lengths are 2.49 Å. There are two inequivalent Si+0.40- sites. In the first Si+0.40- site, Si+0.40- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.40- atoms. All Si–Si bond lengths are 2.41 Å. In the second Si+0.40- site, Si+0.40- is bonded in a distorted single-bond geometry to three Ba2+, one Au, and two equivalent Si+0.40- atoms.
DOI: 10.17188/1192711
title: Materials Data on Na5AsO5 by Materials Project

description: Na5AsO5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent AsO4 tetrahedra, corners with six equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent AsO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with three equivalent NaO4 trigonal pyramids, an edgeedge with one AsO4 tetrahedra, and edges with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO5 trigonal bipyramids. All As–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one As5+ atom. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa6 octahedra, corners with three equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–69°. In the third O2- site, O2- is bonded to six Na1+ atoms to form ONa6 octahedra that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, corners with two equivalent ONa4As trigonal bipyramids, and an edgeedge with one ONa4As trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. In the fourth O2- site, O2- is bonded to four equivalent Na1+ and one As5+ atom to form distorted ONa4As trigonal bipyramids that share corners with two equivalent ONa6 octahedra, corners with three equivalent ONa3As tetrahedra, an edgeedge with one ONa6 octahedra, an edgeedge with one ONa3As tetrahedra, and edges with two equivalent ONa4As trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1192712
title: Materials Data on Ca3(GeP2)2 by Materials Project

description: Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.
DOI: 10.17188/1192713
title: Materials Data on ScSe by Materials Project

description: ScSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Se bond lengths are 2.74 Å. Se2- is bonded to six equivalent Sc2+ atoms to form a mixture of corner and edge-sharing SeSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192714
title: Materials Data on Tl3B3S10 by Materials Project

description: Tl3B3S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–4.04 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. All B–S bond lengths are 1.92 Å. In the second B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) B–S bond length. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a water-like geometry to four Tl1+ and two B3+ atoms. In the second S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the fifth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the seventh S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the eighth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.
DOI: 10.17188/1192715
title: Materials Data on Sr2SiO4 by Materials Project

description: Sr2SiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.19 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Si4+ atom.
DOI: 10.17188/1192716
title: Materials Data on Nd3SiAgSe7 by Materials Project

description: Nd3AgSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.01–3.25 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.57 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1192717
title: Materials Data on Sr3SmRhO6 by Materials Project

description: Sr3SmRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Sm–O bond lengths are 2.35 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent SmO6 pentagonal pyramids. All Rh–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Sr2+, one Sm3+, and one Rh3+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4SmRh octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1192718
title: Materials Data on MnS by Materials Project

description: MnS is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form corner-sharing MnS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.42 Å) Mn–S bond lengths. S2- is bonded to four equivalent Mn2+ atoms to form corner-sharing SMn4 tetrahedra.
DOI: 10.17188/1192719
title: Materials Data on Rb3Ge4Au by Materials Project

description: Rb3AuGe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to two equivalent Au and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing RbGe4Au2 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Rb–Au bond lengths are 3.58 Å. There are two shorter (3.68 Å) and two longer (3.85 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 5-coordinate geometry to one Au and four Ge atoms. The Rb–Au bond length is 3.47 Å. There are a spread of Rb–Ge bond distances ranging from 3.67–3.73 Å. Au is bonded in a 8-coordinate geometry to four Rb and four Ge atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Rb and one Au atom. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four Rb and one Au atom.
DOI: 10.17188/1192720
title: Materials Data on RbBaPO4 by Materials Project

description: RbBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.26 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, two equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1192721
title: Materials Data on Ba3GeO by Materials Project

description: Ba3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.34 Å) and one longer (3.49 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Ba–Ge bond distances ranging from 3.35–3.83 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Ba–O bond lengths. Ge is bonded in a 8-coordinate geometry to eight Ba atoms. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1192722
title: Materials Data on La2SiSeO4 by Materials Project

description: La2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both La–Se bond lengths are 3.22 Å. There are a spread of La–O bond distances ranging from 2.52–2.57 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (3.03 Å) and one longer (3.21 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.53–2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 1-coordinate geometry to four La3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1192723
title: Materials Data on Sn2Sb2S5 by Materials Project

description: Sn2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2Sb2S5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three SnS5 square pyramids, and edges with four SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.72–3.09 Å. In the second Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three equivalent SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.67–2.93 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to one Sn2+ and four Sb3+ atoms to form distorted SSnSb4 square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with five SSnSb4 square pyramids. In the third S2- site, S2- is bonded to three equivalent Sn2+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SSn3Sb2 square pyramids. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Sn2+ and one Sb3+ atom to form distorted SSn4Sb square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with seven SSnSb4 square pyramids.
DOI: 10.17188/1192724
title: Materials Data on BaNd2BeO5 by Materials Project

description: BaBeNd2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.75 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.90 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four Nd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Be2+, and three Nd3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Be2+, and two equivalent Nd3+ atoms.