cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675834
title: Materials Data on Nd4Te7 by Materials Project

description: Nd4Te7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.71- atoms. There are four shorter (3.26 Å) and four longer (3.40 Å) Nd–Te bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.71- atoms. There are a spread of Nd–Te bond distances ranging from 3.24–3.38 Å. In the third Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five Te+1.71- atoms. There are one shorter (3.11 Å) and four longer (3.13 Å) Nd–Te bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.71- atoms. There are one shorter (3.27 Å) and eight longer (3.34 Å) Nd–Te bond lengths. There are five inequivalent Te+1.71- sites. In the first Te+1.71- site, Te+1.71- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the second Te+1.71- site, Te+1.71- is bonded in a 8-coordinate geometry to four Nd3+ atoms. In the third Te+1.71- site, Te+1.71- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids. In the fourth Te+1.71- site, Te+1.71- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fifth Te+1.71- site, Te+1.71- is bonded to five Nd3+ atoms to form a mixture of distorted edge and corner-sharing TeNd5 trigonal bipyramids.
DOI: 10.17188/1675835
title: Materials Data on Pr2Co2SiC by Materials Project

description: Pr2Co2SiC crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Pr2Co2SiC sheets oriented in the (0, 0, 1) direction. Pr3+ is bonded in a water-like geometry to two equivalent C4- atoms. Both Pr–C bond lengths are 2.62 Å. Co1+ is bonded in a single-bond geometry to two equivalent Si4- and one C4- atom. Both Co–Si bond lengths are 2.33 Å. The Co–C bond length is 1.78 Å. Si4- is bonded to four equivalent Co1+ atoms to form distorted SiCo4 cuboctahedra that share corners with four equivalent CPr4Co2 octahedra and edges with two equivalent SiCo4 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. C4- is bonded to four equivalent Pr3+ and two equivalent Co1+ atoms to form CPr4Co2 octahedra that share corners with four equivalent SiCo4 cuboctahedra and edges with two equivalent CPr4Co2 octahedra.
DOI: 10.17188/1675836
title: Materials Data on BSbO3 by Materials Project

description: BSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent SbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.76 Å. Sb3+ is bonded to twelve equivalent O2- atoms to form SbO12 cuboctahedra that share corners with twelve equivalent SbO12 cuboctahedra, faces with six equivalent SbO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Sb–O bond lengths are 2.49 Å. O2- is bonded in a distorted linear geometry to two equivalent B3+ and four equivalent Sb3+ atoms.
DOI: 10.17188/1675838
title: Materials Data on Li3V(PO4)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: 10.17188/1675839
title: Materials Data on Li2FeBPO7 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: 10.17188/1675840
title: Materials Data on Mg6BiBO8 by Materials Project

description: Mg6BBiO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.05 Å) and four longer (2.22 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.37 Å. B3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All B–O bond lengths are 2.22 Å. Bi1+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.41 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with four OMg2Bi2B2 octahedra, corners with five equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 89°. In the second O2- site, O2- is bonded to five Mg2+ and one Bi1+ atom to form OMg5Bi octahedra that share corners with six equivalent OMg5Bi octahedra, edges with eight OMg2Bi2B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to two equivalent Mg2+, two equivalent B3+, and two equivalent Bi1+ atoms to form OMg2Bi2B2 octahedra that share corners with six OMg2Bi2B2 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg2Bi2B2 octahedra, edges with eight OMg5Bi octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Mg2+, two equivalent B3+, and two equivalent Bi1+ atoms to form OMg2Bi2B2 octahedra that share corners with six OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with eight OMg5Bi octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.37 Å.
DOI: 10.17188/1675841
title: Materials Data on FeC4S2N3O5 by Materials Project

description: FeS(NO)2C4NSO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ch2=chch2nc molecules, two sulfur trioxide molecules, and one FeS(NO)2 cluster. In the FeS(NO)2 cluster, Fe3+ is bonded to two N+1.67- and two equivalent S2- atoms to form distorted edge-sharing FeS2N2 tetrahedra. There is one shorter (1.83 Å) and one longer (1.86 Å) Fe–N bond length. There are one shorter (2.34 Å) and one longer (2.37 Å) Fe–S bond lengths. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.67- site, N+1.67- is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.17 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.
DOI: 10.17188/1675842
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with nine equivalent MgY5Mg7 cuboctahedra, corners with nine equivalent YY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with seven equivalent YY2Mg10 cuboctahedra, and faces with thirteen equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.37 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.44 Å.
DOI: 10.17188/1675843
title: Materials Data on MgPb by Materials Project

description: PbMg1 is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.13–3.29 Å. Pb is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.
DOI: 10.17188/1675844
title: Materials Data on K2Se4N by Materials Project

description: (KSe2)4N2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe2 framework. In the KSe2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.88 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.88 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.37 Å. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three K1+ and two Se+1.75- atoms. The Se–Se bond length is 2.38 Å. In the third Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to four K1+ and one Se+1.75- atom. The Se–Se bond length is 2.36 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 3-coordinate geometry to two equivalent K1+ and two Se+1.75- atoms.
DOI: 10.17188/1675845
title: Materials Data on V3O5F 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: 10.17188/1675846
title: Materials Data on BaSrYTlCu2O7 by Materials Project

description: BaSrYCu2TlO7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.65 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.27 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.14–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the sixth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form distorted OSr4TlCu octahedra that share corners with five OBa4TlCu octahedra and edges with four equivalent OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 17°. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to one Ba2+, one Sr2+, and two equivalent Tl3+ atoms.
DOI: 10.17188/1675848
title: Materials Data on Zr3HC2 by Materials Project

description: Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrH3C3 octahedra and edges with twelve ZrC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zr–C bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing ZrH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Zr–C bond lengths are 2.27 Å. All Zr–H bond lengths are 2.41 Å. C4- is bonded to six Zr+2.33+ atoms to form CZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent HZr6 octahedra, edges with three equivalent HZr6 octahedra, and edges with nine equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. H1+ is bonded to six equivalent Zr+2.33+ atoms to form HZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent HZr6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1675849
title: Materials Data on La2BiO2 by Materials Project

description: La2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All La–Bi bond lengths are 3.74 Å. All La–O bond lengths are 2.37 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent La atoms. O is bonded to four equivalent La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1675850
title: Materials Data on CsPm by Materials Project

description: CsPm is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded to six equivalent Cs and six equivalent Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with twelve CsCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, edges with twelve equivalent PmCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with twelve equivalent PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. In the second Cs site, Cs is bonded to six equivalent Cs and six Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with five equivalent PmCs6Pm10 cuboctahedra, corners with twelve CsCs6Pm6 cuboctahedra, edges with ten PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with fifteen PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. In the third Cs site, Cs is bonded to six equivalent Cs and six Pm atoms to form CsCs6Pm6 cuboctahedra that share corners with five equivalent PmCs6Pm10 cuboctahedra, corners with twelve CsCs6Pm6 cuboctahedra, edges with ten PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, faces with six equivalent CsCs6Pm6 cuboctahedra, and faces with fifteen PmCs6Pm6 cuboctahedra. All Cs–Cs bond lengths are 3.89 Å. All Cs–Pm bond lengths are 4.45 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to six Cs and six equivalent Pm atoms to form PmCs6Pm6 cuboctahedra that share corners with twelve PmCs6Pm6 cuboctahedra, edges with twelve CsCs6Pm6 cuboctahedra, edges with twelve PmCs6Pm6 cuboctahedra, faces with six equivalent PmCs6Pm6 cuboctahedra, and faces with twelve CsCs6Pm6 cuboctahedra. All Pm–Pm bond lengths are 3.89 Å. In the second Pm site, Pm is bonded to six Cs and ten equivalent Pm atoms to form PmCs6Pm10 cuboctahedra that share corners with ten CsCs6Pm6 cuboctahedra, corners with twelve PmCs6Pm6 cuboctahedra, edges with eight CsCs6Pm6 cuboctahedra, edges with sixteen PmCs6Pm6 cuboctahedra, faces with sixteen equivalent PmCs6Pm10 cuboctahedra, and faces with eighteen CsCs6Pm6 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.89–7.77 Å.
DOI: 10.17188/1675851
title: Materials Data on PrIClO13 by Materials Project

description: PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.08 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.
DOI: 10.17188/1675852
title: Materials Data on Li2CoCl4 by Materials Project

description: Li2CoCl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CoCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.55 Å) and four longer (2.68 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent CoCl6 octahedra and edges with six LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.37 Å) and four longer (2.53 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing ClLi3Co2 square pyramids.
DOI: 10.17188/1675854
title: Materials Data on RbCuN 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: 10.17188/1675855
title: Materials Data on Rb2LaCuCl6 by Materials Project

description: Rb2LaCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LaCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.76 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.77 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one La3+, and one Cu1+ atom.
DOI: 10.17188/1675856
title: Materials Data on CrFeSi2 by Materials Project

description: FeSi(CrSi) is beta-prime palladium aluminum-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cr5+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.34–2.54 Å. Fe3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.25–2.53 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Cr5+ and four equivalent Fe3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Cr5+ and three equivalent Fe3+ atoms.