cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689588
title: Materials Data on ZnAs2S4(NF6)4 by Materials Project

description: Zn(AsF6)2(NSF3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen amino-sulfur trifluoride molecules, eight AsF6 clusters, and four zinc molecules. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1689589
title: Materials Data on Nd6Ta4Al43 by Materials Project

description: Nd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ta, and fifteen Al atoms. The Nd–Nd bond length is 3.51 Å. The Nd–Ta bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.54 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.73 Å) and six longer (2.89 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.04 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.15 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ta, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra.
DOI: 10.17188/1689590
title: Materials Data on TlSnI3 by Materials Project

description: TlSnI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.04 Å. Sn2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.21 Å) and four longer (3.22 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded to two equivalent Tl1+ and two equivalent Sn2+ atoms to form distorted corner-sharing ITl2Sn2 tetrahedra.
DOI: 10.17188/1689591
title: Materials Data on LaCe(B2Rh3)2 by Materials Project

description: CeLa(Rh3B2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve Rh, and six B atoms. Both Ce–Ce bond lengths are 3.12 Å. There are eight shorter (3.15 Å) and four longer (3.18 Å) Ce–Rh bond lengths. All Ce–B bond lengths are 3.19 Å. La is bonded in a 12-coordinate geometry to two equivalent La, twelve Rh, and six B atoms. Both La–La bond lengths are 3.12 Å. There are four shorter (3.18 Å) and eight longer (3.20 Å) La–Rh bond lengths. All La–B bond lengths are 3.20 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Ce, two equivalent La, and four B atoms. All Rh–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Ce, two equivalent La, and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Ce, one La, and six Rh atoms.
DOI: 10.17188/1689592
title: Materials Data on HoTiFe11N by Materials Project

description: HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.92 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1689593
title: Materials Data on LiV6O7F5 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: 10.17188/1689594
title: Materials Data on Th3S by Materials Project

description: Th3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a distorted square co-planar geometry to four equivalent S atoms. All Th–S bond lengths are 3.35 Å. S is bonded to twelve equivalent Th atoms to form a mixture of corner and face-sharing STh12 cuboctahedra.
DOI: 10.17188/1689595
title: Materials Data on Rb2Mg2(MoO4)3 by Materials Project

description: Rb2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.57 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1689596
title: Materials Data on Mg3B2Rh5 by Materials Project

description: Mg3Rh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to ten Rh and one B atom. There are a spread of Mg–Rh bond distances ranging from 2.81–2.95 Å. The Mg–B bond length is 2.66 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.66 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Rh–B bond lengths are 2.25 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to six Mg and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. B is bonded in a 7-coordinate geometry to one Mg and six Rh atoms.
DOI: 10.17188/1689597
title: Materials Data on Li4Cr2(PO4)3 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: 10.6084/m9.figshare.7862063.v1
title: Asterosaponins from the tropical starfish <i>Acanthaster planci</i> and their cytotoxic and anticancer activities <i>in vitro</i>

description: New asterosaponin, acanthaglycoside G (<b>1</b>), along with three previously known steroidal oligoglycosides (<b>2‒4</b>), were isolated from the ethanolic extract of the starfish <i>Acanthaster planci</i>, collected off the coast of Vietnam. The structure of <b>1</b> was mainly elucidated by extensive NMR and ESIMS techniques as sodium 6-<i>O</i>-{<i>β</i>-D-fucopyranosyl-(1→2)-<i>β</i>-D-quinovopyranosyl-(1→4)-[<i>β</i>-D-quinovopyranosyl-(1→2)]-<i>β</i>-D-quinovopyranosyl-(1→3)-<i>β</i>-D-quinovopyranosyl}-6<i>α</i>-hydroxy-5<i>α</i>-pregn-9(11)-en-20-one-3<i>β</i>-yl sulfate. Compounds <b>3</b> and <b>4</b> showed slight cytotoxic activities against cancer RPMI-7951, HT-29, and MDA-MB-231 cell lines, but effectively inhibited in non-toxic concentrations colony formation of HT-29 and MDA-MB-231 cells and cell migration of MDA-MB-231 cells. Compounds <b>1</b> and <b>2</b> were inactive or less active, respectively.
DOI: 10.17188/1689598
title: Materials Data on NaV3(SO7)2 by Materials Project

description: NaV3(SO7)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent VO6 octahedra. There are six shorter (2.86 Å) and six longer (2.96 Å) Na–O bond lengths. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–O bond distances ranging from 1.70–2.09 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V5+ atoms.
DOI: 10.17188/1689599
title: Materials Data on Zr2CrFe3 by Materials Project

description: Zr2CrFe3 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, four equivalent Cr, and eight Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and two longer (2.96 Å) Zr–Cr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, two equivalent Cr, and ten Fe atoms. The Zr–Zr bond length is 3.06 Å. Both Zr–Cr bond lengths are 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.96 Å. Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with fourteen FeZr6Fe6 cuboctahedra, edges with two equivalent CrZr6Cr2Fe4 cuboctahedra, edges with four equivalent FeZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with eighteen FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with eight equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with ten FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent CrZr6Cr2Fe4 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Fe6 cuboctahedra, edges with four equivalent CrZr6Cr2Fe4 cuboctahedra, faces with two equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with sixteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eight equivalent CrZr6Cr2Fe4 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with eight FeZr6Cr4Fe2 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra.
DOI: 10.6084/m9.figshare.7862063
title: Asterosaponins from the tropical starfish <i>Acanthaster planci</i> and their cytotoxic and anticancer activities <i>in vitro</i>

description: New asterosaponin, acanthaglycoside G (<b>1</b>), along with three previously known steroidal oligoglycosides (<b>2‒4</b>), were isolated from the ethanolic extract of the starfish <i>Acanthaster planci</i>, collected off the coast of Vietnam. The structure of <b>1</b> was mainly elucidated by extensive NMR and ESIMS techniques as sodium 6-<i>O</i>-{<i>β</i>-D-fucopyranosyl-(1→2)-<i>β</i>-D-quinovopyranosyl-(1→4)-[<i>β</i>-D-quinovopyranosyl-(1→2)]-<i>β</i>-D-quinovopyranosyl-(1→3)-<i>β</i>-D-quinovopyranosyl}-6<i>α</i>-hydroxy-5<i>α</i>-pregn-9(11)-en-20-one-3<i>β</i>-yl sulfate. Compounds <b>3</b> and <b>4</b> showed slight cytotoxic activities against cancer RPMI-7951, HT-29, and MDA-MB-231 cell lines, but effectively inhibited in non-toxic concentrations colony formation of HT-29 and MDA-MB-231 cells and cell migration of MDA-MB-231 cells. Compounds <b>1</b> and <b>2</b> were inactive or less active, respectively.
DOI: 10.17188/1689600
title: Materials Data on CoP(H4O3)3 by Materials Project

description: CoPH8O7(H2O)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of eight water molecules and two CoPH8O7 ribbons oriented in the (1, 0, 0) direction. In each CoPH8O7 ribbon, Co1+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.17 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms.
DOI: 10.17188/1689601
title: Materials Data on KHfCu3Se4 by Materials Project

description: KHfCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent HfSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.91 Å. Hf4+ is bonded to four equivalent Se2- atoms to form HfSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Hf–Se bond lengths are 2.47 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent HfSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Se2- is bonded to one K1+, one Hf4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeKHfCu3 trigonal bipyramids.
DOI: 10.17188/1689602
title: Materials Data on La7Ru3 by Materials Project

description: La7Ru3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing LaRu4 tetrahedra. There are a spread of La–Ru bond distances ranging from 3.04–3.11 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) La–Ru bond lengths. In the fourth La site, La is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of La–Ru bond distances ranging from 2.76–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven La atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight La atoms.
DOI: 10.17188/1689603
title: Materials Data on Sb2NO6 by Materials Project

description: Sb2NO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb2NO6 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.49 Å. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.64 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the third O site, O is bonded in a 2-coordinate geometry to three Sb atoms. In the fourth O site, O is bonded in a water-like geometry to two Sb atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1689604
title: Materials Data on K by Materials Project

description: K is beta structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent K atoms. Both K–K bond lengths are 4.64 Å. In the second K site, K is bonded in a 12-coordinate geometry to six K atoms. All K–K bond lengths are 4.29 Å.