cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275287
title: Materials Data on Nd(Al4Co)2 by Materials Project

description: NdCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.14–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.60 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.02 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and three Al atoms. The Al–Al bond length is 2.69 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and two Al atoms. The Al–Al bond length is 2.71 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Co, and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two Co, and six Al atoms. There are two shorter (2.82 Å) and two longer (2.86 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and six Al atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.
DOI: 10.17188/1275288
title: Materials Data on Zr2Ga by Materials Project

description: Zr2Ga is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Zr–Ga bond lengths are 2.89 Å. Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å.
DOI: 10.17188/1275289
title: Materials Data on Ti3Sb by Materials Project

description: Ti3Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.76 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.77 Å. In the third Ti site, Ti is bonded in a distorted q6 geometry to ten Ti atoms. Both Ti–Ti bond lengths are 2.63 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.
DOI: 10.17188/1275291
title: Materials Data on Ba3SiI2 by Materials Project

description: Ba3I2Si is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing BaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are one shorter (3.27 Å) and one longer (3.29 Å) Ba–Si bond lengths. There are a spread of Ba–I bond distances ranging from 3.66–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent Si4- and four I1- atoms to form a mixture of edge and corner-sharing BaSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. Both Ba–Si bond lengths are 3.28 Å. There are two shorter (3.59 Å) and two longer (3.78 Å) Ba–I bond lengths. Si4- is bonded to six Ba2+ atoms to form SiBa6 octahedra that share corners with six IBa6 octahedra, edges with three equivalent SiBa6 octahedra, and edges with nine IBa6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Ba2+ atoms to form IBa6 octahedra that share corners with two equivalent SiBa6 octahedra, corners with four IBa6 octahedra, edges with five equivalent SiBa6 octahedra, and edges with seven IBa6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. In the second I1- site, I1- is bonded to six Ba2+ atoms to form IBa6 octahedra that share corners with two equivalent IBa6 octahedra, corners with four equivalent SiBa6 octahedra, edges with four equivalent SiBa6 octahedra, and edges with eight IBa6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.
DOI: 10.17188/1275292
title: Materials Data on MnBr2 by Materials Project

description: MnBr2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three MnBr2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Br1- atoms to form edge-sharing MnBr6 octahedra. All Mn–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1275293
title: Materials Data on LuInPt by Materials Project

description: LuPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (2.98 Å) and one longer (3.12 Å) Lu–Pt bond lengths. There are two shorter (3.14 Å) and four longer (3.31 Å) Lu–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent In atoms. All Pt–In bond lengths are 2.75 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Pt–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Lu and four Pt atoms.
DOI: 10.17188/1275294
title: Materials Data on Li15Si4 by Materials Project

description: Li15Si4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three equivalent Si atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Li–Li bond lengths. There are a spread of Li–Si bond distances ranging from 2.61–2.81 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Si atoms to form LiLi8Si4 cuboctahedra that share corners with eight equivalent SiLi12 cuboctahedra, edges with eight equivalent LiLi8Si4 cuboctahedra, and faces with four equivalent SiLi12 cuboctahedra. All Li–Si bond lengths are 2.86 Å. Si is bonded to twelve Li atoms to form distorted SiLi12 cuboctahedra that share corners with six equivalent LiLi8Si4 cuboctahedra, edges with six equivalent SiLi12 cuboctahedra, faces with three equivalent LiLi8Si4 cuboctahedra, and faces with five equivalent SiLi12 cuboctahedra.
DOI: 10.17188/1275295
title: Materials Data on CeBr3 by Materials Project

description: CeBr3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are six shorter (3.06 Å) and three longer (3.25 Å) Ce–Br bond lengths. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1275296
title: Materials Data on Ho10Si17 by Materials Project

description: Ho10Si17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.31 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.25 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eleven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.93–3.37 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are one shorter (2.34 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.40 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Ho and two Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.42 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. The Si–Si bond length is 2.40 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Ho and three Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Ho and two Si atoms.
DOI: 10.17188/1275297
title: Materials Data on CsNb4Br11 by Materials Project

description: CsNb4Br11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.80–4.10 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form a mixture of distorted edge and face-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.58–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Br1- atoms to form edge-sharing NbBr6 octahedra. There are a spread of Nb–Br bond distances ranging from 2.64–2.78 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Cs1+ and two equivalent Nb+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nb+2.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1275298
title: Materials Data on Ga3Bi5Cl12 by Materials Project

description: (Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.
DOI: 10.17188/1275299
title: Materials Data on MoCl5 by Materials Project

description: MoCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MoCl5 clusters. Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.54 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms.
DOI: 10.17188/1275300
title: Materials Data on K2P3 by Materials Project

description: K2P3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight P+0.67- atoms to form a mixture of face, edge, and corner-sharing KP8 hexagonal bipyramids. There are a spread of K–P bond distances ranging from 3.46–3.53 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten P+0.67- atoms. There are a spread of K–P bond distances ranging from 3.35–3.44 Å. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six K1+ and two equivalent P+0.67- atoms. Both P–P bond lengths are 2.17 Å. In the second P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to six K1+ and two P+0.67- atoms. The P–P bond length is 2.17 Å.
DOI: 10.17188/1275301
title: Materials Data on UBi2 by Materials Project

description: UBi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of U–Bi bond distances ranging from 3.24–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.17 Å. In the second Bi site, Bi is bonded to five equivalent U atoms to form a mixture of edge and corner-sharing BiU5 square pyramids.
DOI: 10.17188/1275302
title: Materials Data on MnTl2SnTe4 by Materials Project

description: MnTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.55 Å. There are four shorter (3.65 Å) and four longer (3.67 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent MnTe4 tetrahedra. All Sn–Te bond lengths are 2.81 Å. Te2- is bonded in a 6-coordinate geometry to one Mn2+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1275303
title: Materials Data on Nd(NiSn)2 by Materials Project

description: Nd(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Nd–Ni bond lengths are 3.43 Å. All Nd–Sn bond lengths are 3.43 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.52 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.85 Å.
DOI: 10.17188/1275304
title: Materials Data on Cs6K7 by Materials Project

description: Cs6K7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four Cs atoms. There are one shorter (5.17 Å) and three longer (5.50 Å) Cs–Cs bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two Cs and six equivalent K atoms. The Cs–Cs bond length is 4.76 Å. All Cs–K bond lengths are 5.04 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. All Cs–K bond lengths are 5.22 Å. In the fourth Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–K bond lengths are 5.22 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to four Cs and five K atoms. There are a spread of K–K bond distances ranging from 4.56–4.64 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms.
DOI: 10.17188/1275305
title: Materials Data on SrP3 by Materials Project

description: SrP3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine P+0.67- atoms. There are a spread of Sr–P bond distances ranging from 3.08–3.46 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight P+0.67- atoms. There are a spread of Sr–P bond distances ranging from 3.07–3.46 Å. There are four inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four Sr2+ and two P+0.67- atoms. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded in a 5-coordinate geometry to three Sr2+ and two P+0.67- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to two Sr2+ and three P+0.67- atoms. The P–P bond length is 2.25 Å. In the fourth P+0.67- site, P+0.67- is bonded in a distorted tetrahedral geometry to one Sr2+ and three P+0.67- atoms.
DOI: 10.17188/1275306
title: Materials Data on MnBiPO5 (SG:14) 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: 10.17188/1275307
title: Materials Data on Sr(AlCl4)2 by Materials Project

description: Sr(AlCl4)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two Sr(AlCl4)2 frameworks. Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share edges with four equivalent AlCl4 tetrahedra. There are four shorter (3.08 Å) and four longer (3.13 Å) Sr–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.
DOI: 10.17188/1275308
title: Materials Data on Tm6CoBi2 by Materials Project

description: Tm6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Tm–Co bond length is 3.22 Å. All Tm–Bi bond lengths are 3.26 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Tm–Co bond lengths are 2.78 Å. Both Tm–Bi bond lengths are 3.26 Å. Co is bonded in a 9-coordinate geometry to nine Tm atoms. Bi is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1275309
title: Materials Data on La4C2Br5 by Materials Project

description: La4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four equivalent C+3.50- and four Br1- atoms to form distorted LaC4Br4 hexagonal bipyramids that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with three equivalent LaC4Br4 hexagonal bipyramids, edges with four equivalent LaCBr4 square pyramids, and faces with three equivalent LaC4Br4 hexagonal bipyramids. All La–C bond lengths are 2.74 Å. There are two shorter (3.12 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to one C+3.50- and four equivalent Br1- atoms to form distorted LaCBr4 square pyramids that share edges with four equivalent LaC4Br4 hexagonal bipyramids and edges with two equivalent LaCBr4 square pyramids. The La–C bond length is 2.31 Å. All La–Br bond lengths are 3.06 Å. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La3+ atoms.
DOI: 10.17188/1275310
title: Materials Data on ScBRh3 by Materials Project

description: ScRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form ScRh12 cuboctahedra that share corners with twelve equivalent ScRh12 cuboctahedra, faces with six equivalent ScRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Sc–Rh bond lengths are 2.92 Å. Rh is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.07 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275311
title: Materials Data on LiMgVO4 (SG:63) 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: 10.17188/1275312
title: Materials Data on Dy2InGe2 by Materials Project

description: Dy2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Dy–In bond lengths are 3.44 Å. There are two shorter (2.97 Å) and four longer (3.09 Å) Dy–Ge bond lengths. In is bonded to eight equivalent Dy and four equivalent Ge atoms to form a mixture of corner and face-sharing InDy8Ge4 cuboctahedra. All In–Ge bond lengths are 2.96 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Dy, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.56 Å.