cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751991
title: Materials Data on Ce(YSi)4 by Materials Project

description: CeY4Si4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce4+ is bonded to seven Si4- atoms to form distorted CeSi7 pentagonal bipyramids that share corners with four equivalent YSi6 octahedra, corners with six equivalent CeSi7 pentagonal bipyramids, corners with five YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, and faces with three YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ce–Si bond distances ranging from 3.02–3.67 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form YSi6 octahedra that share corners with four equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with six YSi6 pentagonal pyramids, faces with two equivalent CeSi7 pentagonal bipyramids, and faces with four YSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–Si bond distances ranging from 2.90–3.24 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, corners with four equivalent CeSi7 pentagonal bipyramids, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, faces with two equivalent CeSi7 pentagonal bipyramids, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Y–Si bond distances ranging from 2.83–3.01 Å. In the third Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with three equivalent YSi6 octahedra, a cornercorner with one CeSi7 pentagonal bipyramid, corners with four equivalent YSi6 pentagonal pyramids, edges with three equivalent CeSi7 pentagonal bipyramids, edges with three equivalent YSi6 pentagonal pyramids, faces with two equivalent YSi6 octahedra, a faceface with one CeSi7 pentagonal bipyramid, and a faceface with one YSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Y–Si bond distances ranging from 2.85–3.00 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Y–Si bond distances ranging from 3.02–3.14 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to one Ce4+, seven Y3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom. The Si–Si bond length is 2.47 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ce4+, five Y3+, and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ce4+, six Y3+, and one Si4- atom.
DOI: 10.17188/1751992
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1751993
title: Materials Data on NiAg2Sn3S8 by Materials Project

description: NiAg2Sn3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids and edges with six SnS6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Ni–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share corners with three equivalent NiS6 octahedra and corners with nine SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.50 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.61 Å) and two longer (2.65 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 trigonal pyramids, edges with two equivalent NiS6 octahedra, and edges with four SnS6 octahedra. There are four shorter (2.60 Å) and two longer (2.65 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+, one Ag1+, and two Sn4+ atoms.
DOI: 10.17188/1751994
title: Materials Data on In4Te3N2 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: 10.17188/1751995
title: Materials Data on Ge3Ir2S3 by Materials Project

description: Ir2Ge3S3 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Ge and three equivalent S atoms to form corner-sharing IrGe3S3 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. All Ir–Ge bond lengths are 2.52 Å. All Ir–S bond lengths are 2.33 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Ge atoms. There are one shorter (2.44 Å) and one longer (2.86 Å) Ge–Ge bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir and one S atom. The S–S bond length is 2.18 Å.
DOI: 10.17188/1751996
title: Materials Data on Sr3Ir2O7 by Materials Project

description: Sr3Ir2O7 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 to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five equivalent IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ir–O bond distances ranging from 2.00–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1751997
title: Materials Data on Na2LiSbF6 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: 10.17188/1751998
title: Materials Data on SrSn3 by Materials Project

description: SrSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing SrSn12 cuboctahedra. All Sr–Sn bond lengths are 3.45 Å. Sn is bonded in a square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1751999
title: Materials Data on ZnNiAu2 by Materials Project

description: NiAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NiAu2Zn ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a linear geometry to two equivalent Au atoms. Both Ni–Au bond lengths are 2.46 Å. Au is bonded in a linear geometry to one Ni and one Zn atom. The Au–Zn bond length is 2.44 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1752000
title: Materials Data on LiFe(PO3)4 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: 10.17188/1752001
title: Materials Data on BaH6C2N4O5 by Materials Project

description: BaC2N4H6O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaC2N4H6O5 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to three N+1.50- and seven O2- atoms. There are two shorter (3.08 Å) and one longer (3.14 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Ba2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.34 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Ba2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.34 Å. In the third N+1.50- site, N+1.50- is bonded in a 3-coordinate geometry to two N+1.50- and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.82 Å. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two N+1.50- atoms. There are six 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 one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- and one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.
DOI: 10.17188/1752002
title: Materials Data on Rb3Mg by Materials Project

description: Rb3Mg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. There are a spread of Rb–Rb bond distances ranging from 4.33–4.89 Å. Both Rb–Mg bond lengths are 4.32 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. Both Rb–Rb bond lengths are 4.52 Å. Both Rb–Mg bond lengths are 4.32 Å. In the third Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.32 Å. Mg is bonded in a 6-coordinate geometry to six Rb atoms.
DOI: 10.17188/1752003
title: Materials Data on FeH8SO8 by Materials Project

description: FeH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeH8SO8 ribbons oriented in the (1, 0, 1) direction. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.
DOI: 10.17188/1752004
title: Materials Data on K6Tl17 by Materials Project

description: K6Tl17 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent K and eight Tl atoms. Both K–K bond lengths are 4.05 Å. There are a spread of K–Tl bond distances ranging from 3.77–3.87 Å. In the third K site, K is bonded in a 10-coordinate geometry to twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.92–4.21 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to one K and nine Tl atoms. The K–K bond length is 4.26 Å. There are a spread of K–Tl bond distances ranging from 3.66–3.99 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to four K and nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–4.12 Å. There are twelve inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.34–3.52 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.35–3.66 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.50 Å. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to two K and seven Tl atoms. There are one shorter (3.48 Å) and two longer (3.52 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to four K and eight Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.41 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.64 Å. In the seventh Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and five Tl atoms. The Tl–Tl bond length is 3.47 Å. In the eighth Tl site, Tl is bonded to four K and eight Tl atoms to form distorted TlK4Tl8 cuboctahedra that share corners with two equivalent TlK2Tl10 cuboctahedra and faces with four equivalent TlK4Tl8 cuboctahedra. In the ninth Tl site, Tl is bonded to four K and eight Tl atoms to form TlK4Tl8 cuboctahedra that share corners with two equivalent TlK4Tl8 cuboctahedra and faces with four TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.36 Å. In the tenth Tl site, Tl is bonded to two K and ten Tl atoms to form a mixture of distorted face and corner-sharing TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.39 Å. In the eleventh Tl site, Tl is bonded in a 4-coordinate geometry to four K and five Tl atoms. In the twelfth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and eight Tl atoms.
DOI: 10.17188/1752005
title: Materials Data on LaTh by Materials Project

description: ThLa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six La atoms to form ThLa6Th6 cuboctahedra that share corners with twelve ThLa6Th6 cuboctahedra, edges with twelve ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent ThLa6Th6 cuboctahedra, and faces with twelve LaLa6Th6 cuboctahedra. All Th–Th bond lengths are 3.61 Å. All Th–La bond lengths are 3.65 Å. In the second Th site, Th is bonded to ten equivalent Th and six La atoms to form ThLa6Th10 cuboctahedra that share corners with ten LaLa6Th6 cuboctahedra, corners with twelve ThLa6Th6 cuboctahedra, edges with eight LaLa6Th6 cuboctahedra, edges with sixteen ThLa6Th6 cuboctahedra, faces with sixteen equivalent ThLa6Th10 cuboctahedra, and faces with eighteen LaLa6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.61–7.23 Å. All Th–La bond lengths are 3.65 Å. There are three inequivalent La sites. In the first La site, La is bonded to six equivalent Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with twelve LaLa6Th6 cuboctahedra, edges with twelve equivalent ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with twelve equivalent ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å. In the second La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–Th bond lengths are 3.65 Å. All La–La bond lengths are 3.61 Å. In the third La site, La is bonded to six Th and six equivalent La atoms to form LaLa6Th6 cuboctahedra that share corners with five equivalent ThLa6Th10 cuboctahedra, corners with twelve LaLa6Th6 cuboctahedra, edges with ten ThLa6Th6 cuboctahedra, edges with twelve LaLa6Th6 cuboctahedra, faces with six equivalent LaLa6Th6 cuboctahedra, and faces with fifteen ThLa6Th6 cuboctahedra. All La–La bond lengths are 3.61 Å.
DOI: 10.17188/1752006
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1752007
title: Materials Data on FeAg3F6 by Materials Project

description: FeAg3F6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–F bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Ag–F bond lengths are 2.42 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Ag1+ atom.
DOI: 10.17188/1752009
title: Materials Data on As4PRh10 by Materials Project

description: Rh10As4P is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent As and one P atom to form distorted RhAs3P tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. All Rh–As bond lengths are 2.50 Å. The Rh–P bond length is 2.36 Å. In the second Rh site, Rh is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.52 Å) Rh–As bond lengths. In the third Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.51 Å) Rh–As bond lengths. In the fourth Rh site, Rh is bonded to one As and three equivalent P atoms to form distorted RhAsP3 tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. The Rh–As bond length is 2.50 Å. All Rh–P bond lengths are 2.45 Å. In the fifth Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.53 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. P is bonded in a body-centered cubic geometry to eight Rh atoms.