cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682121
title: Materials Data on As2O3 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: 10.17188/1682122
title: Materials Data on MgSe2(NO7)2 by Materials Project

description: MgSe2(NO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgSe2(NO7)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Se–O bond distances ranging from 1.63–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1682123
title: Materials Data on V3CrCo2(PO4)6 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: 10.17188/1682125
title: Materials Data on Tb(PPd)2 by Materials Project

description: Tb(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent P atoms. All Tb–Pd bond lengths are 3.22 Å. All Tb–P bond lengths are 3.10 Å. Pd is bonded to four equivalent Tb, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face, edge, and corner-sharing PdTb4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.90 Å. All Pd–P bond lengths are 2.47 Å. P is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Pd, and one P atom. The P–P bond length is 2.20 Å.
DOI: 10.17188/1682127
title: Materials Data on TaCo6Mo by Materials Project

description: TaMoCo6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve equivalent CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.60 Å) Ta–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.59 Å) Mo–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen equivalent CoTa2Co8Mo2 cuboctahedra, edges with two equivalent TaCo12 cuboctahedra, edges with four equivalent MoCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Co–Co bond lengths.
DOI: 10.17188/1682128
title: Materials Data on Li5VF8 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: 10.17188/1682131
title: Materials Data on Pr2Al3Ge4 by Materials Project

description: Pr2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to two equivalent Al and eight Ge atoms. Both Pr–Al bond lengths are 3.27 Å. There are a spread of Pr–Ge bond distances ranging from 3.14–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.63 Å) and two longer (2.83 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to two equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Pr and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms.
DOI: 10.17188/1682132
title: Materials Data on HoAgSn by Materials Project

description: HoAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.16 Å) and three longer (3.37 Å) Ho–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.73 Å) Ho–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.82 Å. The Ag–Sn bond length is 3.06 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å.
DOI: 10.17188/1682133
title: Materials Data on Pm3Np by Materials Project

description: NpPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Pm atoms to form NpPm12 cuboctahedra that share corners with six equivalent NpPm12 cuboctahedra, corners with twelve equivalent PmPm8Np4 cuboctahedra, edges with eighteen equivalent PmPm8Np4 cuboctahedra, faces with eight equivalent NpPm12 cuboctahedra, and faces with twelve equivalent PmPm8Np4 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.58 Å) Np–Pm bond lengths. Pm is bonded to four equivalent Np and eight equivalent Pm atoms to form PmPm8Np4 cuboctahedra that share corners with four equivalent NpPm12 cuboctahedra, corners with fourteen equivalent PmPm8Np4 cuboctahedra, edges with six equivalent NpPm12 cuboctahedra, edges with twelve equivalent PmPm8Np4 cuboctahedra, faces with four equivalent NpPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Np4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.53–3.64 Å.
DOI: 10.17188/1682134
title: Materials Data on V(SiO3)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: 10.17188/1682135
title: Materials Data on Na4Ge5O12 by Materials Project

description: Na4Ge5O12 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.58 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.61 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.38 Å) Na–O bond lengths. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (1.81 Å) and three longer (2.21 Å) Ge–O bond lengths. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.94 Å) and three longer (1.98 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There is three shorter (1.92 Å) and three longer (1.94 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form distorted corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There is three shorter (1.81 Å) and three longer (2.17 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ge4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ge4+ atoms.
DOI: 10.17188/1682136
title: Materials Data on CaSiH4(OF3)2 by Materials Project

description: CaSiH4(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.52 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.46 Å. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom.
DOI: 10.17188/1682137
title: Materials Data on Pr(CrB3)2 by Materials Project

description: Pr(CrB3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of Pr–B bond distances ranging from 2.85–2.96 Å. Cr+4.50+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.23 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent Pr3+, three equivalent Cr+4.50+, and three B2- atoms. There is one shorter (1.77 Å) and two longer (1.80 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Pr3+, four equivalent Cr+4.50+, and three B2- atoms. The B–B bond length is 1.82 Å.
DOI: 10.17188/1682138
title: Materials Data on Li2B6O9F2 by Materials Project

description: Li2B6O9F2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.64 Å. The Li–F bond length is 1.95 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 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 1.37–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth 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 1.36–1.38 Å. In the fifth 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 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent LiO3F tetrahedra. There is one shorter (1.43 Å) and one longer (1.47 Å) B–O bond length. There is one shorter (1.43 Å) and one longer (1.44 Å) B–F bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1682139
title: Materials Data on Fe4OF7 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: 10.17188/1682141
title: Materials Data on Co3W3C by Materials Project

description: Co3W3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to six Co and two equivalent C atoms. There are a spread of W–Co bond distances ranging from 2.69–2.74 Å. Both W–C bond lengths are 2.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent W and six equivalent Co atoms to form CoCo6W6 cuboctahedra that share edges with six equivalent CW6 octahedra and faces with six equivalent CoCo6W6 cuboctahedra. All Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six equivalent W and six Co atoms. All Co–Co bond lengths are 2.52 Å. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with six equivalent CW6 octahedra and edges with six equivalent CoCo6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1682143
title: Materials Data on Ce(Cd10Pd)2 by Materials Project

description: Ce(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.47 Å) and twelve longer (3.49 Å) Ce–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Pd cuboctahedra, and faces with six equivalent CdCeCd10Pd cuboctahedra. There are six shorter (2.84 Å) and six longer (3.15 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.01 Å) and four longer (3.18 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Ce, one Pd, and ten Cd atoms to form distorted CdCeCd10Pd cuboctahedra that share corners with fifteen equivalent CdCeCd10Pd cuboctahedra, edges with two equivalent CdCeCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.39 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.
DOI: 10.17188/1682144
title: Materials Data on Nd2TlHg by Materials Project

description: Nd2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Nd–Hg bond lengths are 3.36 Å. All Nd–Tl bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1682145
title: Materials Data on CoBi(CO)3 by Materials Project

description: Co(CO)3Bi crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of sixteen akos016035116 molecules and sixteen bismuth molecules.
DOI: 10.17188/1682146
title: Materials Data on Na2LiTmCl6 by Materials Project

description: Na2LiTmCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent TmCl6 octahedra. All Na–Cl bond lengths are 3.60 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.58 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Li1+, and one Tm3+ atom.
DOI: 10.17188/1682147
title: Materials Data on Li2AlCoO4 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: 10.34740/kaggle/dsv/1898813
title: Bitcoin
DOI: 10.17188/1682148
title: Materials Data on K3Na by Materials Project

description: K3Na is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Na atoms. All K–K bond lengths are 4.33 Å. All K–Na bond lengths are 4.33 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Na is bonded in a body-centered cubic geometry to eight equivalent K atoms.