cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312718
title: Materials Data on Sr2LiSc(B2O5)2 by Materials Project

description: Sr2ScLiB4O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sr2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, one Sc3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Sc3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sr2+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1312719
title: Materials Data on RbNaS by Materials Project

description: RbNaS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are one shorter (3.39 Å) and four longer (3.53 Å) Rb–S bond lengths. Na1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.85 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1312720
title: Materials Data on Dy by Materials Project

description: Dy is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Dy atoms to form a mixture of face, edge, and corner-sharing DyDy12 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.63 Å) Dy–Dy bond lengths.
DOI: 10.17188/1312721
title: Materials Data on Pr2Fe17 by Materials Project

description: Pr2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-three FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with twenty FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form FePr2Fe10 cuboctahedra that share corners with twenty-two FePr2Fe10 cuboctahedra, edges with ten FePr2Fe10 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty-four FePr2Fe10 cuboctahedra, edges with five FePr2Fe10 cuboctahedra, and faces with twenty-one FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å.
DOI: 10.17188/1312722
title: Materials Data on TlCu3Se2 by Materials Project

description: TlCu3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Cu–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.29–3.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu1+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu1+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1312723
title: Materials Data on Li6MoN4 by Materials Project

description: Li6MoN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent MoN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent MoN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–N bond lengths. Mo6+ is bonded to four equivalent N3- atoms to form MoN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Mo–N bond lengths are 1.89 Å. N3- is bonded to six Li1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing NLi6Mo pentagonal bipyramids.
DOI: 10.17188/1312747
title: Materials Data on Er2Si5Ru3 by Materials Project

description: Er2Ru3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.96–3.32 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Si+2.40- atoms to form a mixture of distorted edge and corner-sharing RuSi5 trigonal bipyramids. There are one shorter (2.37 Å) and four longer (2.43 Å) Ru–Si bond lengths. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.44 Å) and two longer (2.52 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Ru2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.54 Å) and two longer (2.79 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to four equivalent Er3+, three Ru2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1312748
title: Materials Data on BaLa2PtO5 by Materials Project

description: BaLa2PtO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.07 Å) Ba–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing OBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Pt2+ atom.
DOI: 10.17188/1312749
title: Materials Data on NpSn3 by Materials Project

description: NpSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Sn atoms to form NpSn12 cuboctahedra that share corners with twelve equivalent NpSn12 cuboctahedra, edges with twenty-four equivalent SnNp4Sn8 cuboctahedra, faces with six equivalent NpSn12 cuboctahedra, and faces with twelve equivalent SnNp4Sn8 cuboctahedra. All Np–Sn bond lengths are 3.30 Å. Sn is bonded to four equivalent Np and eight equivalent Sn atoms to form distorted SnNp4Sn8 cuboctahedra that share corners with twelve equivalent SnNp4Sn8 cuboctahedra, edges with eight equivalent NpSn12 cuboctahedra, edges with sixteen equivalent SnNp4Sn8 cuboctahedra, faces with four equivalent NpSn12 cuboctahedra, and faces with fourteen equivalent SnNp4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.
DOI: 10.17188/1312750
title: Materials Data on SrZn2(PO4)2 by Materials Project

description: SrZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.74 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1312751
title: Materials Data on Rb2GeF6 by Materials Project

description: Rb2GeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent GeF6 octahedra. All Rb–F bond lengths are 3.11 Å. Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ge4+ atom.
DOI: 10.17188/1312752
title: Materials Data on Ca2ZnN2 by Materials Project

description: Ca2ZnN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Zn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Zn–N bond lengths are 1.85 Å. N3- is bonded to five equivalent Ca2+ and one Zn2+ atom to form a mixture of edge and corner-sharing NCa5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1312753
title: Materials Data on Ti6O by Materials Project

description: Ti6O is Hg_xSn structured and crystallizes in the trigonal P-31m space group. The structure is zero-dimensional and consists of one Ti6O cluster. Ti is bonded in a single-bond geometry to one O atom. The Ti–O bond length is 2.10 Å. O is bonded in an octahedral geometry to six equivalent Ti atoms.
DOI: 10.17188/1312755
title: Materials Data on CrGaSe3 by Materials Project

description: CrGaSe3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with four equivalent CrSe6 octahedra, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Ga3+ atom.
DOI: 10.17188/1312756
title: Materials Data on HoN by Materials Project

description: HoN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing HoN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–N bond lengths are 2.44 Å. N3- is bonded to six equivalent Ho3+ atoms to form a mixture of edge and corner-sharing NHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312757
title: Materials Data on NaRhO2 by Materials Project

description: NaRhO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RhO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.41 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rh–O bond lengths are 2.10 Å. O2- is bonded to three equivalent Na1+ and three equivalent Rh3+ atoms to form a mixture of corner and edge-sharing ONa3Rh3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312758
title: Materials Data on CaAlF5 by Materials Project

description: CaAlF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent AlF6 octahedra, edges with two equivalent AlF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ca–F bond distances ranging from 2.23–2.57 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom.
DOI: 10.17188/1312759
title: Materials Data on Ba3Er2Cu2PtO10 by Materials Project

description: Ba3Er2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (2.75 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.06 Å. Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share edges with two equivalent ErO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.25–2.50 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent ErO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.05 Å) Pt–O bond lengths. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, one Er3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OBa3ErCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Er3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Er3+, one Pt6+, and one Cu1+ atom.
DOI: 10.17188/1312760
title: Materials Data on NdSi2 by Materials Project

description: NdSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded to twelve Si atoms to form a mixture of face and edge-sharing NdSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.19 Å) Nd–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms.
DOI: 10.17188/1312761
title: Materials Data on Na5InO4 by Materials Project

description: Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent InO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.32 Å) and two longer (2.38 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.10 Å) and two longer (2.12 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 60–64°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.
DOI: 10.17188/1312762
title: Materials Data on CaSiPd by Materials Project

description: CaPdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.03–3.18 Å. Pd2+ is bonded in a distorted trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pd–Si bond distances ranging from 2.43–2.49 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ca2+, three equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.69 Å.
DOI: 10.17188/1312763
title: Materials Data on SrSiPd by Materials Project

description: SrPdSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are one shorter (3.32 Å) and three longer (3.36 Å) Sr–Si bond lengths. Pd2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.37 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and three equivalent Pd2+ atoms.
DOI: 10.17188/1312764
title: Materials Data on SeS2(NO)2 by Materials Project

description: SeS2(NO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SeS2(NO)2 clusters. N5+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.84 Å. The N–S bond length is 1.54 Å. Se2- is bonded in an L-shaped geometry to two equivalent N5+ atoms. S2- is bonded in a bent 120 degrees geometry to one N5+ and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2- atom.