cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738008
title: Materials Data on LaZn4Ni by Materials Project

description: LaNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All La–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and twelve longer (3.41 Å) La–Zn bond lengths. Ni is bonded to three equivalent La and nine Zn atoms to form distorted NiLa3Zn9 cuboctahedra that share corners with twenty-one ZnLa3Zn6Ni3 cuboctahedra, edges with six equivalent NiLa3Zn9 cuboctahedra, faces with two equivalent NiLa3Zn9 cuboctahedra, and faces with twenty-one ZnLa3Zn6Ni3 cuboctahedra. There are six shorter (2.61 Å) and three longer (3.06 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La, three equivalent Ni, and six equivalent Zn atoms to form ZnLa3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiLa3Zn9 cuboctahedra, corners with twelve equivalent ZnLa4Zn6Ni2 cuboctahedra, edges with six equivalent ZnLa3Zn6Ni3 cuboctahedra, faces with three equivalent NiLa3Zn9 cuboctahedra, and faces with twenty ZnLa3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded to four equivalent La, two equivalent Ni, and six Zn atoms to form distorted ZnLa4Zn6Ni2 cuboctahedra that share corners with four equivalent NiLa3Zn9 cuboctahedra, corners with twenty ZnLa3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnLa4Zn6Ni2 cuboctahedra, faces with six equivalent NiLa3Zn9 cuboctahedra, and faces with sixteen ZnLa3Zn6Ni3 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Zn–Zn bond lengths.
DOI: 10.17188/1738009
title: Materials Data on NaDyO2 by Materials Project

description: NaDyO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent DyO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.55 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Dy–O bond lengths are 2.31 Å. O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738010
title: Materials Data on Li2MnCo3O8 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: 10.17188/1738011
title: Materials Data on LiP3W2O13 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: 10.17188/1738012
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six equivalent Ce4+ atoms.
DOI: 10.17188/1738013
title: Materials Data on MnGaPd2 by Materials Project

description: Pd2MnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.69 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.69 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1738014
title: Materials Data on V2FeSn by Materials Project

description: V2FeSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four equivalent V, four Fe, and four Sn atoms to form distorted VV4Fe4Sn4 cuboctahedra that share corners with four equivalent SnV8Fe4 cuboctahedra, corners with six equivalent VV4Fe4Sn4 cuboctahedra, edges with six SnV8Fe4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with four SnV8Fe4 cuboctahedra. All V–V bond lengths are 2.62 Å. There are two shorter (2.42 Å) and two longer (3.14 Å) V–Fe bond lengths. There are two shorter (2.82 Å) and two longer (2.92 Å) V–Sn bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. There are a spread of V–V bond distances ranging from 2.49–3.09 Å. Both V–Fe bond lengths are 2.67 Å. There are a spread of V–Sn bond distances ranging from 2.78–2.83 Å. In the third V site, V is bonded in a 12-coordinate geometry to four equivalent V, four equivalent Fe, and four Sn atoms. All V–Fe bond lengths are 2.64 Å. There are two shorter (2.82 Å) and two longer (2.88 Å) V–Sn bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. Both Fe–V bond lengths are 2.67 Å. There are one shorter (2.51 Å) and one longer (3.11 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.78–2.84 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six V, two equivalent Fe, and four Sn atoms. Both Fe–V bond lengths are 2.64 Å. There are a spread of Fe–Sn bond distances ranging from 2.78–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight V and four Fe atoms to form SnV8Fe4 cuboctahedra that share corners with four equivalent VV4Fe4Sn4 cuboctahedra, corners with six equivalent SnV8Fe4 cuboctahedra, edges with two equivalent VV4Fe4Sn4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with eight SnV8Fe4 cuboctahedra. In the second Sn site, Sn is bonded to eight V and four Fe atoms to form SnV8Fe4 cuboctahedra that share corners with six equivalent SnV8Fe4 cuboctahedra, edges with four equivalent VV4Fe4Sn4 cuboctahedra, faces with two equivalent VV4Fe4Sn4 cuboctahedra, and faces with eight SnV8Fe4 cuboctahedra.
DOI: 10.17188/1738016
title: Materials Data on Cs2KGaCl6 by Materials Project

description: Cs2KGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.04 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.
DOI: 10.17188/1738017
title: Materials Data on Mg6SiB by Materials Project

description: Mg6BSi crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BSi sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent B and one Si atom. Both Mg–B bond lengths are 2.69 Å. The Mg–Si bond length is 3.04 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to one B and two equivalent Si atoms. The Mg–B bond length is 2.56 Å. Both Mg–Si bond lengths are 2.69 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Si atoms. Both Mg–Si bond lengths are 2.76 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Si is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1738018
title: Materials Data on Fe9B4Ir3 by Materials Project

description: Fe9Ir3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.44 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.42 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.36 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.37 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.14–2.58 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.59 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.55 Å. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Fe and two equivalent Ir atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Fe and one Ir atom. In the third B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms.
DOI: 10.17188/1738019
title: Materials Data on Na3P6(PbO9)2 by Materials Project

description: Na3P6(PbO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.13–2.92 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.09–2.60 Å. Pb2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pb–O bond length is 1.98 Å. There are three inequivalent P+4.83+ sites. In the first P+4.83+ site, P+4.83+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.18 Å. In the second P+4.83+ site, P+4.83+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.03–2.32 Å. In the third P+4.83+ site, P+4.83+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three P+4.83+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P+4.83+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P+4.83+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one P+4.83+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P+4.83+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P+4.83+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one P+4.83+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two P+4.83+ atoms.
DOI: 10.17188/1738020
title: Materials Data on Li2MgMn3O8 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: 10.17188/1738022
title: Materials Data on Ta2FeRu by Materials Project

description: Ta2RuFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Fe atoms. All Ta–Ru bond lengths are 2.72 Å. All Ta–Fe bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1738023
title: Materials Data on NdZrO3 by Materials Project

description: NdZrO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.35 Å) and four longer (2.46 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Zr–O bond distances ranging from 2.15–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms.
DOI: 10.17188/1738024
title: Materials Data on AcY3 by Materials Project

description: AcY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ac is bonded to twelve equivalent Y atoms to form AcY12 cuboctahedra that share corners with twelve equivalent AcY12 cuboctahedra, edges with twenty-four equivalent YAc4Y8 cuboctahedra, faces with six equivalent AcY12 cuboctahedra, and faces with twelve equivalent YAc4Y8 cuboctahedra. All Ac–Y bond lengths are 3.69 Å. Y is bonded to four equivalent Ac and eight equivalent Y atoms to form YAc4Y8 cuboctahedra that share corners with twelve equivalent YAc4Y8 cuboctahedra, edges with eight equivalent AcY12 cuboctahedra, edges with sixteen equivalent YAc4Y8 cuboctahedra, faces with four equivalent AcY12 cuboctahedra, and faces with fourteen equivalent YAc4Y8 cuboctahedra. All Y–Y bond lengths are 3.69 Å.
DOI: 10.17188/1738025
title: Materials Data on Zn17Co3 by Materials Project

description: Co3Zn17 is beta Plutonium-derived structured and crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.74 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Co and eight Zn atoms. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Zn bond distances ranging from 2.50–2.63 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.07 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.86 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.84 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.71 Å. In the sixth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four equivalent CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to three Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.04 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. The Zn–Zn bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Co and seven Zn atoms.
DOI: 10.17188/1738026
title: Materials Data on Eu3Te by Materials Project

description: Eu3Te is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Eu–Te bond lengths are 3.65 Å. Te is bonded to twelve equivalent Eu atoms to form a mixture of corner and face-sharing TeEu12 cuboctahedra.
DOI: 10.17188/1738027
title: Materials Data on CaTiGeO5 by Materials Project

description: CaTiGeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Ge4+ atom.
DOI: 10.17188/1738029
title: Materials Data on Fe3O5F 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: 10.17188/1738030
title: Materials Data on Li4Mn5Ni(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: 10.17188/1738031
title: Materials Data on HgB6 by Materials Project

description: Hg(B)6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one B framework. In the B framework, B is bonded in a 5-coordinate geometry to five equivalent B atoms. There is one shorter (1.68 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1738032
title: Materials Data on Cr2(CN2)3 by Materials Project

description: Cr2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent N3- atoms to form edge-sharing CrN6 octahedra. There are three shorter (2.03 Å) and three longer (2.10 Å) Cr–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one C4+ atom.
DOI: 10.17188/1738033
title: Materials Data on W2Cl4O7 by Materials Project

description: (WO3Cl2)4O2 crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of eight water molecules and four WO3Cl2 clusters. In each WO3Cl2 cluster, W is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of W–O bond distances ranging from 1.73–2.15 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) W–Cl bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one W atom. In the second Cl site, Cl is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1738034
title: Materials Data on KAlSi2 by Materials Project

description: KAlSi2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to three equivalent Al and six Si atoms. There are a spread of K–Al bond distances ranging from 3.27–3.33 Å. There are a spread of K–Si bond distances ranging from 3.28–3.33 Å. Al is bonded in a 7-coordinate geometry to three equivalent K and four Si atoms. There are one shorter (2.60 Å) and three longer (2.61 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three equivalent K, two equivalent Al, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to three equivalent K, two equivalent Al, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å.