cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278239
title: Materials Data on Y5Bi3 by Materials Project

description: Y5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to five Bi atoms to form distorted YBi5 square pyramids that share corners with five equivalent YBi6 octahedra, corners with four equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi6 octahedra, edges with two equivalent YBi5 square pyramids, an edgeedge with one YBi5 trigonal bipyramid, a faceface with one YBi6 octahedra, and a faceface with one YBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Y–Bi bond distances ranging from 3.18–3.27 Å. In the second Y site, Y is bonded to six Bi atoms to form distorted YBi6 octahedra that share corners with five equivalent YBi5 square pyramids, corners with six equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, faces with two equivalent YBi6 octahedra, and a faceface with one YBi5 square pyramid. There are a spread of Y–Bi bond distances ranging from 3.14–3.46 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Y–Bi bond distances ranging from 3.12–3.53 Å. In the fourth Y site, Y is bonded to five Bi atoms to form distorted YBi5 trigonal bipyramids that share corners with six equivalent YBi6 octahedra, corners with four equivalent YBi5 square pyramids, edges with two equivalent YBi6 octahedra, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, and a faceface with one YBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Y–Bi bond distances ranging from 3.15–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Y atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.15785/sbgrid/819
title: Microcrystal Electron Diffraction data from GSNQNNF, source of 6CLC structure

description: 1.01 A MicroED structure of GSNQNNF at 0.27 e- / A^2
description: Convert corrected images to SMV: $ img2px -d 1168 -r 0.3 -s 8 -o mov06_0d_730mm_2s/###.img mov06_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 8 -o mov07_0d_730mm_2s/###.img mov07_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov08_0d_730mm_2s/###.img mov08_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov10_0d_730mm_2s/###.img mov10_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov12_0d_730mm_2s/###.img mov12_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov16_0d_730mm_2s/###.img mov16_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov18_0d_730mm_2s/###.img mov18_0d_730mm_2s_000.tvips $ img2px -d 1168 -r 0.3 -s 9 -o mov20_0d_730mm_2s/###.img mov20_0d_730mm_2s_000.tvips XDS processing parameters: GAIN=5 OFFSET as determined by img2px ROTATION_AXIS=1 0 0
DOI: 10.17188/1278240
title: Materials Data on GePbS3 by Materials Project

description: PbGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbGeS3 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.04 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1278241
title: Materials Data on CuBiPbS3 by Materials Project

description: PbCuBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.31 Å. Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1278243
title: Materials Data on Re3Se4Br by Materials Project

description: Re3Se4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4Br square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.55 Å. The Re–Br bond length is 2.66 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of corner and edge-sharing ReSe4Br square pyramids. There are one shorter (2.52 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.69 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 12-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. Br1- is bonded in a bent 120 degrees geometry to two Re3+ atoms.
DOI: 10.17188/1278244
title: Materials Data on Cs3Bi2I9 by Materials Project

description: Cs3Bi2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent BiI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–I bond distances ranging from 4.32–4.49 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent BiI6 octahedra. There are six shorter (4.32 Å) and six longer (4.44 Å) Cs–I bond lengths. Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one BiI6 octahedra. There are three shorter (2.98 Å) and three longer (3.25 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1278245
title: Materials Data on P3SN4Cl5O by Materials Project

description: P3N4SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four P3N4SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N+1.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.60 Å) and one longer (1.68 Å) P–N bond length. The P–Cl bond length is 2.01 Å. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a bent 120 degrees geometry to one N+1.50- and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.15785/sbgrid/820
title: Microcrystal Electron Diffraction data from VFAThiaGlu, source of 6PO6 structure

description: MicroED structure of a natural product VFAThiaGlu
description: Convert data to SMV: $ mrc2smv -d 1045 -M 10 -r 0.9 -w 0.0250793416 -o D1_1a/###.img spot11_1.1m_0.9degsec_0to50_1a_20190429_160414.xml $ mrc2smv -d 1045 -M 10 -r 0.9 -w 0.0250793416 -o D1_2a/###.img spot11_1.1m_0.9degsec_0to50_2a_20190429_165835.xml $ mrc2smv -d 1045 -M 10 -r 0.9 -w 0.0250793416 -o D1_3a/###.img spot11_1.1m_0.9degsec_0to50_3a_20190429_170625.xml $ mrc2smv -d 1045 -M 10 -r 0.9 -w 0.0250793416 -o D1_4a/###.img spot11_1.1m_0.9degsec_0to50_4a_20190429_171213.xml $ mrc2smv -d 1045 -M 10 -r 0.9 -w 0.0250793416 -o D1_6a/###.img spot11_1.1m_0.9degsec_0to50_6a_20190429_172526.xml XDS processing parameters: OFFSET=10 ROTATION_AXIS=1 0 0
DOI: 10.17188/1278246
title: Materials Data on Ge3Rh5 by Materials Project

description: Ge3Rh5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.43–2.83 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–3.13 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.64 Å) and two longer (2.75 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Rh atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Rh atoms.
DOI: 10.17188/1278247
title: Materials Data on TePb2O5 by Materials Project

description: Pb2TeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.08 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.93–2.06 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.93–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Te6+ atoms.
DOI: 10.17188/1278248
title: Materials Data on Fe6W6C by Materials Project

description: Fe6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Fe and one C atom. There are a spread of W–Fe bond distances ranging from 2.66–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. There are three shorter (2.34 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent FeFe6W6 cuboctahedra.
DOI: 10.17188/1278249
title: Materials Data on Zn(C2N3)2 by Materials Project

description: Zn(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Zn(C2N3)2 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–1.98 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1278251
title: Materials Data on Cu7S4 by Materials Project

description: Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.
DOI: 10.17188/1278252
title: Materials Data on Cu7Te4 by Materials Project

description: Cu7Te4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three equivalent Te2- atoms. All Cu–Te bond lengths are 2.49 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are three shorter (2.82 Å) and three longer (3.07 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to five Te2- atoms to form distorted CuTe5 trigonal bipyramids that share corners with two equivalent CuTe5 trigonal bipyramids, corners with four equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe5 trigonal bipyramids, and a faceface with one CuTe4 trigonal pyramid. There are a spread of Cu–Te bond distances ranging from 2.73–2.80 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.80–2.89 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Te2- atoms to form distorted CuTe4 trigonal pyramids that share corners with four equivalent CuTe5 trigonal bipyramids, corners with two equivalent CuTe4 trigonal pyramids, edges with two equivalent CuTe4 trigonal pyramids, and a faceface with one CuTe5 trigonal bipyramid. There are a spread of Cu–Te bond distances ranging from 2.59–3.08 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.76–3.02 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.14+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms.
DOI: 10.17188/1278254
title: Materials Data on Na2VCuF7 (SG:62) 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: 10.17188/1278255
title: Materials Data on Bi2Te2W3O16 (SG:15) 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: 10.17188/1278256
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å.
DOI: 10.17188/1278257
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278258
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of ten CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278259
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of ten CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278260
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eleven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278261
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eleven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278262
title: Materials Data on Fe2WC10(SeO5)2 (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