cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695785
title: Materials Data on Ba2ZrO3F2 by Materials Project

description: Ba2ZrO3F2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ba–O bond lengths. There are two shorter (2.80 Å) and four longer (2.93 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.96 Å. Both Ba–F bond lengths are 2.68 Å. Zr4+ is bonded to five O2- and one F1- atom to form distorted corner-sharing ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Zr–O bond distances ranging from 1.99–2.10 Å. The Zr–F bond length is 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ atom.
DOI: 10.17188/1695787
title: Materials Data on LaYZn2 by Materials Project

description: LaYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.19 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Y atoms.
DOI: 10.17188/1695788
title: Materials Data on Li(ErS2)3 by Materials Project

description: ErLi(ErS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two erbium molecules; four hydrogen sulfide molecules; and one Li(ErS2)2 sheet oriented in the (0, 0, 1) direction. In the Li(ErS2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.67- atoms. All Li–S bond lengths are 2.46 Å. Er3+ is bonded in a linear geometry to two equivalent S+1.67- atoms. Both Er–S bond lengths are 2.56 Å. S+1.67- is bonded in a distorted linear geometry to one Li1+, one Er3+, and one S+1.67- atom. The S–S bond length is 2.19 Å.
DOI: 10.17188/1695790
title: Materials Data on Na5SrTaP4 by Materials Project

description: Na5SrTaP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with three equivalent NaP5 square pyramids, a cornercorner with one TaP4 tetrahedra, corners with seven NaP4 trigonal pyramids, edges with three NaP5 square pyramids, edges with two equivalent TaP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.06–3.31 Å. In the second Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with five NaP5 square pyramids, a cornercorner with one TaP4 tetrahedra, corners with seven NaP4 trigonal pyramids, an edgeedge with one NaP5 square pyramid, edges with two equivalent TaP4 tetrahedra, and edges with four NaP4 trigonal pyramids. There are a spread of Na–P bond distances ranging from 3.03–3.28 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with six NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with two equivalent NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.88–3.08 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with four NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with three NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.90–3.07 Å. In the fifth Na1+ site, Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with four NaP5 square pyramids, corners with two equivalent TaP4 tetrahedra, corners with eight NaP4 trigonal pyramids, edges with three NaP5 square pyramids, and an edgeedge with one TaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.92–3.10 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.02–3.56 Å. Ta5+ is bonded to four P3- atoms to form TaP4 tetrahedra that share corners with two NaP5 square pyramids, corners with six NaP4 trigonal pyramids, edges with four NaP5 square pyramids, and edges with three NaP4 trigonal pyramids. There are a spread of Ta–P bond distances ranging from 2.39–2.42 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ta5+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Ta5+ atom. In the third P3- site, P3- is bonded in a 1-coordinate geometry to six Na1+, one Sr2+, and one Ta5+ atom. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Ta5+ atom.
DOI: 10.17188/1695791
title: Materials Data on Na(AuO2)2 by Materials Project

description: Na(AuO2)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.60 Å. Au+3.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.02 Å. O2- is bonded in a see-saw-like geometry to two equivalent Na1+ and two equivalent Au+3.50+ atoms.
DOI: 10.17188/1695792
title: Materials Data on ZnReN2 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: 10.17188/1695793
title: Materials Data on Zr6P2O by Materials Project

description: Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.
DOI: 10.17188/1695794
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1695796
title: Materials Data on Mg3Sb by Materials Project

description: Mg3Sb crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.23 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to three equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgSb3 cuboctahedra. There are one shorter (3.16 Å) and two longer (3.22 Å) Mg–Sb bond lengths. Sb is bonded to ten Mg atoms to form a mixture of distorted edge, corner, and face-sharing SbMg10 cuboctahedra.
DOI: 10.17188/1695797
title: Materials Data on Sr3Mo2O7 by Materials Project

description: Sr3Mo2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are four shorter (2.85 Å) and eight longer (2.89 Å) Sr–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five equivalent MoO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Mo4+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr4Mo2 octahedra, edges with eight equivalent OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. All O–Sr bond lengths are 2.85 Å. Both O–Mo bond lengths are 2.11 Å.
DOI: 10.17188/1695799
title: Materials Data on Na3(NiO2)5 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: 10.17632/vmbd65fjzs.1
title: LBP Among Disabled Athletes

description: Questionnaire
DOI: 10.17188/1695800
title: Materials Data on Li2EuIn by Materials Project

description: Li2EuIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent In atoms. All Li–Eu bond lengths are 3.10 Å. All Li–In bond lengths are 3.10 Å. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent In atoms. All Eu–In bond lengths are 3.58 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Eu atoms.
DOI: 10.17188/1695801
title: Materials Data on SnPO4 by Materials Project

description: SnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPO4 sheets oriented in the (0, 1, 0) direction. Sn3+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent SnO6 pentagonal pyramids. There are a spread of Sn–O bond distances ranging from 2.26–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent SnO6 pentagonal pyramids. There is two shorter (1.54 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn3+ and one P5+ atom.
DOI: 10.17632/c62kck5kb4.1
title: COVID-19 Dataset for Selangor, Malaysia

description: COVID-19 data for Selangor, Malaysia
DOI: 10.17632/2r9ky9zkhk.1
title: Datasets showing disparities in faculty ranks among Earth Sciences departments in Africa

description: Like in other Science Technology, Engineering and Mathematics (STEM) disciplines, gender disparity is prevalent in the Earth Sciences, and it is not limited to senior and advanced faculty ranks along. The database presented here was mined and created to evaluate faculty compositions of 143 Earth Science departments in 39 countries across Africa. The data were collected from verifiable online resources such as ResearchGate, google scholar, academia.edu, faculty website and pages between July 1 to November 30, 2020. Parameters focused on include the ranks, the gender ratio within each department, and the gender per capita. Our data revealed that female faculty members are predominantly under-represented in virtually all the departments documented and are markedly uncommon in senior positions such as Professors and Senior Researchers. Female faculty members are predominant in lower cadres such as lecturers and graduate assistants.
DOI: 10.17188/1695802
title: Materials Data on Zn2Cl5O2 by Materials Project

description: Zn2Cl5O2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Zn atoms.
DOI: 10.17632/bk4hh37rfr.1
title: Investigating Students’ Attitudes Toward Poverty and Impoverished Persons - A case study: Ho Chi Minh City Open University, Vietnam

description: The data were collected from Ho Chi Minh City Open University, Vietnam. The sample was divided into two subpopulations: social work (SW) and nonsocial work (NSW) undergraduate students. The data shows the attitudes toward poverty and poor population of social work students and nonsocial work students in Vietnam.
DOI: 10.17188/1695803
title: Materials Data on Na3TaF6 by Materials Project

description: Na3TaF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent TaF6 octahedra. All Na–F bond lengths are 3.04 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.23 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.06 Å. F1- is bonded in a linear geometry to five Na1+ and one Ta3+ atom.
DOI: 10.17188/1695804
title: Materials Data on SiPb7N6 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: 10.17188/1695807
title: Materials Data on Rb2Pd3S2 by Materials Project

description: Rb2Pd3S2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Rb2Pd3S2 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent S atoms. There are one shorter (3.20 Å) and one longer (3.30 Å) Rb–Pd bond lengths. There are one shorter (3.40 Å) and one longer (3.41 Å) Rb–S bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Rb and one S atom. The Pd–S bond length is 2.29 Å. In the second Pd site, Pd is bonded in a distorted linear geometry to two equivalent S atoms. Both Pd–S bond lengths are 2.38 Å. S is bonded in a 5-coordinate geometry to two equivalent Rb, two Pd, and one S atom. The S–S bond length is 2.23 Å.
DOI: 10.17188/1695808
title: Materials Data on ZrCu2Au by Materials Project

description: ZrAuCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrAuCu2 ribbons oriented in the (0, 1, 0) direction. Zr is bonded in a linear geometry to two equivalent Cu atoms. Both Zr–Cu bond lengths are 2.52 Å. Au is bonded in a linear geometry to two equivalent Cu atoms. Both Au–Cu bond lengths are 2.45 Å. Cu is bonded in a linear geometry to one Zr and one Au atom.
DOI: 10.17188/1695809
title: Materials Data on NiH5CN(ClO)2 by Materials Project

description: NiCH(OCl)2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonium molecules and two NiCH(OCl)2 ribbons oriented in the (0, 0, 1) direction. In each NiCH(OCl)2 ribbon, Ni2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form edge-sharing NiCl4O2 octahedra. Both Ni–O bond lengths are 2.07 Å. All Ni–Cl bond lengths are 2.44 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Ni2+ and one C2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1695810
title: Materials Data on Zn4CN4 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: 10.17188/1695812
title: Materials Data on Li4Ti2V5O12 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: 10.17188/1695814
title: Materials Data on Mg2ZnN2 by Materials Project

description: Mg4ZnN4Zn is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Mg4ZnN4 cluster and one zinc molecule. In the Mg4ZnN4 cluster, Mg2+ is bonded in a single-bond geometry to one N3- atom. The Mg–N bond length is 1.98 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Zn–N bond lengths are 1.92 Å. N3- is bonded in a linear geometry to one Mg2+ and one Zn2+ atom.
DOI: 10.17188/1695816
title: Materials Data on MgH12(NO)6 by Materials Project

description: MgH12(NO)6 crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two MgH12(NO)6 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.03 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one N+0.33- and one H1+ atom. The N–N bond length is 1.18 Å. The N–H bond length is 1.75 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms.
DOI: 10.17188/1695818
title: Materials Data on Gd3BeCrS7 by Materials Project

description: BeGd3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.68–3.43 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Gd3+ atoms.
DOI: 10.17188/1695819
title: Materials Data on Rb2TlGaBr6 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: 10.17188/1695820
title: Materials Data on Li4V3P8O29 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