cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277056
title: Materials Data on Cs5CeCu2(NO2)12 by Materials Project

description: Cs5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO8 cuboctahedra and faces with two equivalent CeO12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.11 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing CsO8 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.38 Å) Cs–O bond lengths. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.86 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Ce3+, and one N3+ atom.
DOI: 10.17188/1277057
title: Materials Data on Nb2Bi2PbO9 by Materials Project

description: PbBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.73 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1277058
title: Materials Data on FeCl3 by Materials Project

description: FeCl3 is Aluminum trichloride-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three FeCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.41 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe3+ atoms.
DOI: 10.17188/1277060
title: Materials Data on Bi6PtBr10 by Materials Project

description: PtBi6Br10 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two PtBi6Br10 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi2+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.74–2.78 Å. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi2+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.75–2.77 Å. There are seven inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.90–3.10 Å. In the second Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.90 Å) and two longer (2.98 Å) Bi–Br bond lengths. In the third Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.39 Å) Bi–Br bond lengths. In the fourth Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.84–3.15 Å. In the fifth Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.87–3.19 Å. In the sixth Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.83–3.29 Å. In the seventh Bi2+ site, Bi2+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.25 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the second Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Bi2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi2+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi2+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Bi2+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Bi2+ atoms. In the eleventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi2+ atoms.
DOI: 10.17188/1277061
title: Materials Data on Ho(CoSi)2 by Materials Project

description: HoCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.01 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1277062
title: Materials Data on Ba5(FeS2)9 by Materials Project

description: Ba5(FeS2)9 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.20 Å) and four longer (3.28 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.39 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are four shorter (3.29 Å) and four longer (3.56 Å) Ba–S bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.43 Å) Ba–S bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.26 Å) Ba–S bond lengths. There are five inequivalent Fe+2.89+ sites. In the first Fe+2.89+ site, Fe+2.89+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. In the second Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Fe–S bond lengths. In the third Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Fe–S bond lengths. In the fourth Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.24 Å) Fe–S bond lengths. In the fifth Fe+2.89+ site, Fe+2.89+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.22 Å) Fe–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe+2.89+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe+2.89+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Fe+2.89+ atoms.
DOI: 10.17188/1277063
title: Materials Data on Mo6PbCl14 by Materials Project

description: Mo6PbCl14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Pb–Cl bond lengths are 2.91 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Mo2+ atoms.
DOI: 10.17188/1277064
title: Materials Data on Gd2Mo(SeO4)3 (SG:2) 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: 10.17188/1277065
title: Materials Data on W2NCl9 by Materials Project

description: W2NCl9 is alpha U-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two W2NCl9 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.98 Å. All W–Cl bond lengths are 2.31 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The W–N bond length is 1.76 Å. There are a spread of W–Cl bond distances ranging from 2.29–2.93 Å. N3- is bonded in a linear geometry to two W6+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1277066
title: Materials Data on Yb(PO3)3 by Materials Project

description: Yb(PO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.33 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.29 Å. In the third Yb3+ site, Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two YbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Yb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1277067
title: Materials Data on ThSiO4 by Materials Project

description: ThSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.47 Å) Th–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom.
DOI: 10.17188/1277068
title: Materials Data on H9C2(NO)3 by Materials Project

description: C2NH7NH2NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four dimethylamine molecules, and four nitric acid molecules.
DOI: 10.17188/1277069
title: Materials Data on K3In2As3 by Materials Project

description: K3In2As3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.38–3.68 Å. In the second K1+ site, K1+ is bonded to five As3- atoms to form distorted KAs5 square pyramids that share corners with two equivalent KAs5 square pyramids, corners with eight InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two equivalent InAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.39–3.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, and edges with three InAs4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.76 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent KAs5 square pyramids, corners with two equivalent InAs4 tetrahedra, edges with two equivalent KAs5 square pyramids, and edges with two InAs4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.82 Å) In–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent In3+ atoms.
DOI: 10.17188/1277070
title: Materials Data on Ba2SnTe5 by Materials Project

description: Ba2SnTe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.60- atoms. There are a spread of Ba–Te bond distances ranging from 3.63–3.75 Å. Sn4+ is bonded to four Te+1.60- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te+1.60- sites. In the first Te+1.60- site, Te+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. In the second Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sn4+ atom. In the third Te+1.60- site, Te+1.60- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Te+1.60- atom. The Te–Te bond length is 2.85 Å.
DOI: 10.17188/1277071
title: Materials Data on BaCaSn3 by Materials Project

description: BaCaSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.53–3.95 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.84 Å. Ca is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.20–3.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Ba, two equivalent Ca, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Ca, and four Sn atoms. There are one shorter (3.11 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 3.13 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Ca, and three Sn atoms.
DOI: 10.17188/1277072
title: Materials Data on Na2Gd2B2O7 by Materials Project

description: Na2Gd2(BO3)2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second 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 2.38–2.60 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. 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 1.37–1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Gd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one B3+ atom.
DOI: 10.17188/1277073
title: Materials Data on EuCd11 by Materials Project

description: EuCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Eu–Cd bond distances ranging from 3.72–3.91 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Eu and twelve Cd atoms. There are four shorter (3.19 Å) and eight longer (3.28 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Eu and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.46 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to ten Cd atoms.
DOI: 10.17188/1277074
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of one Si3N4 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.89 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 trigonal pyramids. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms.