cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711223
title: Materials Data on Li2SnSe3 by Materials Project

description: Li2SnSe3 is Enargite-like structured and 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 four Se2- atoms to form LiSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.74 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with five equivalent SnSe4 tetrahedra and corners with seven LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.52–2.74 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent SnSe4 tetrahedra and corners with ten LiSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.65 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two equivalent Sn4+ atoms to form corner-sharing SeLi2Sn2 tetrahedra. In the second Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Li1+ and one Sn4+ atom to form corner-sharing SeLi3Sn tetrahedra.
DOI: 10.17188/1711224
title: Materials Data on La3Si7Ni3 by Materials Project

description: La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.39 Å. In the third Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.38 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.54 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent La3+, one Ni1+, and four Si+1.71- atoms.
DOI: 10.17188/1711225
title: Materials Data on NbCr2 by Materials Project

description: Cr2Nb is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Nb and ten Cr atoms. All Nb–Nb bond lengths are 3.06 Å. There are a spread of Nb–Cr bond distances ranging from 2.70–3.04 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six Nb and eight Cr atoms. There are two shorter (3.03 Å) and two longer (3.16 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.65–2.85 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Nb and ten Cr atoms. There are a spread of Nb–Cr bond distances ranging from 2.70–2.95 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of distorted face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.76 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Nb and eight Cr atoms. There are a spread of Cr–Cr bond distances ranging from 2.54–2.75 Å. In the third Cr site, Cr is bonded to four Nb and eight Cr atoms to form a mixture of face and corner-sharing CrNb4Cr8 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.60–2.68 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to six Nb and six Cr atoms.
DOI: 10.17188/1711226
title: Materials Data on CaO by Materials Project

description: CaO crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two CaO sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. All Ca–O bond lengths are 2.36 Å. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.
DOI: 10.17188/1711227
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1711228
title: Materials Data on Rh(ClO7)3 by Materials Project

description: (RhO6)2(O2)3(ClO4)6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve water molecules, twelve ClO4 clusters, and four RhO6 clusters. 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 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 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each RhO6 cluster, Rh is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Rh–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rh atom. In the second O site, O is bonded in a single-bond geometry to one Rh atom. In the third O site, O is bonded in a single-bond geometry to one Rh atom. In the fourth O site, O is bonded in a single-bond geometry to one Rh atom. In the fifth O site, O is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1711229
title: Materials Data on NbVO4 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: 10.17188/1711230
title: Materials Data on UNiH14O9F4 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: 10.17188/1711231
title: Materials Data on Rb3FeS3 by Materials Project

description: Rb3FeS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.62 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.33 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1711233
title: Materials Data on ScCd2Ag by Materials Project

description: ScAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAgCd2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Cd atoms. Both Sc–Cd bond lengths are 3.04 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.77 Å. Cd is bonded in a linear geometry to one Sc and one Ag atom.
DOI: 10.17188/1711234
title: Materials Data on CoH32C8S4(NO5)2 by Materials Project

description: CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two CoH8(S2O5)2 clusters. In each CoH8(S2O5)2 cluster, Co2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Co–S bond lengths are 2.49 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) Co–O bond lengths. 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 1.00 Å. In the second 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. 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 one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Co2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1711235
title: Materials Data on Nb2FeO6 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: 10.17188/1711236
title: Materials Data on SnH6Cl2O11 by Materials Project

description: Sn(H2O)3(ClO4)2 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of four ClO4 clusters and two Sn(H2O)3 clusters. In each ClO4 cluster, there are two 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Sn(H2O)3 cluster, Sn is bonded in a 3-coordinate geometry to three equivalent O atoms. All Sn–O bond lengths are 2.28 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Sn and two H atoms.
DOI: 10.17188/1711237
title: Materials Data on K2HoPWO8 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: 10.5519/qd.p314f39f
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (51 records)
DOI: 10.17188/1711238
title: Materials Data on LuAlFe by Materials Project

description: Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Fe, and seven Al atoms. All Lu–Lu bond lengths are 3.22 Å. There are a spread of Lu–Fe bond distances ranging from 2.95–3.14 Å. There are a spread of Lu–Al bond distances ranging from 3.08–3.13 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Fe, and five Al atoms. The Lu–Lu bond length is 3.01 Å. There are a spread of Lu–Fe bond distances ranging from 3.01–3.14 Å. There are a spread of Lu–Al bond distances ranging from 2.97–3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu and six Al atoms to form FeLu6Al6 cuboctahedra that share corners with four equivalent AlLu6Al2Fe4 cuboctahedra, corners with six FeLu6Al6 cuboctahedra, edges with six FeLu6Al6 cuboctahedra, and faces with fourteen AlLu6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Lu, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.84 Å. Both Fe–Al bond lengths are 2.57 Å. In the third Fe site, Fe is bonded to six Lu, four equivalent Fe, and two equivalent Al atoms to form distorted FeLu6Al2Fe4 cuboctahedra that share corners with six FeLu6Al6 cuboctahedra, corners with twelve AlLu6Al2Fe4 cuboctahedra, edges with six FeLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Fe, and two equivalent Al atoms to form distorted AlLu6Al2Fe4 cuboctahedra that share corners with four FeLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al4Fe2 cuboctahedra, edges with six equivalent AlLu6Al2Fe4 cuboctahedra, faces with six FeLu6Al6 cuboctahedra, and faces with eight AlLu6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form distorted AlLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Al2Fe4 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, faces with six FeLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Fe4 cuboctahedra. There are one shorter (2.62 Å) and one longer (2.68 Å) Al–Al bond lengths.
DOI: 10.17188/1711239
title: Materials Data on PrSI by Materials Project

description: PrSI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent I1- atoms. All Pr–S bond lengths are 2.86 Å. There are a spread of Pr–I bond distances ranging from 3.28–3.49 Å. S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1711240
title: Materials Data on K2NaBiBr6 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: 10.17188/1711241
title: Materials Data on Na2CoGeO4 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: 10.17188/1711242
title: Materials Data on H25C8IN2(OF2)2 by Materials Project

description: (N(CH3)4)2HF2I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules, eight tetramethylammonium molecules, and four I(OF)2 clusters. In each I(OF)2 cluster, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two F1- atoms. Both I–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I1- atom.
DOI: 10.17188/1711243
title: Materials Data on ThHg by Materials Project

description: ThHg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded to six equivalent Hg atoms to form a mixture of distorted edge and corner-sharing ThHg6 cuboctahedra. All Th–Hg bond lengths are 3.37 Å. Hg is bonded in a distorted hexagonal planar geometry to six equivalent Th atoms.
DOI: 10.17188/1711244
title: Materials Data on Li5Mn4(Si3O10)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: 10.17188/1711245
title: Materials Data on Ta3Cr8Si by Materials Project

description: Ta3Cr8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to one Ta, twelve Cr, and three equivalent Si atoms. The Ta–Ta bond length is 3.05 Å. There are a spread of Ta–Cr bond distances ranging from 2.78–2.86 Å. All Ta–Si bond lengths are 2.96 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Cr bond distances ranging from 2.84–2.87 Å. In the third Ta site, Ta is bonded in a 1-coordinate geometry to three equivalent Ta, twelve Cr, and one Si atom. There are a spread of Ta–Cr bond distances ranging from 2.84–2.89 Å. The Ta–Si bond length is 2.94 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Si atoms to form CrTa3Cr6Si3 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa3Cr6Si3 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Cr–Cr bond lengths. All Cr–Si bond lengths are 2.84 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Cr6Si2 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Cr6Si3 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Si atoms to form CrTa4Cr6Si2 cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Cr–Cr bond lengths. Both Cr–Si bond lengths are 2.83 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Si atom to form CrTa5Cr6Si cuboctahedra that share corners with eighteen CrTa3Cr6Si3 cuboctahedra, edges with six CrTa5Cr6Si cuboctahedra, and faces with eighteen CrTa3Cr6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Si bond length is 2.82 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Cr atoms.
DOI: 10.17188/1711246
title: Materials Data on Na3Li3Fe2P2(CO7)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