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DOE OSTI2020

Materials Data on Ta3C2 by Materials Project

Ta3C2 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ta2C sheets oriented in the (0, 0, 1) direction and two Ta4C3 sheets oriented in the (0, 0, 1) direction. In each Ta2C sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.21 Å. C is bonded to six Ta atoms to form edge-sharing CTa6 octahedra. In each Ta4C3 sheet, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.18 Å. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Ta–C bond lengths are 2.17 Å. In the third Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. In the fourth Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH3(CO2)3 by Materials Project

Sc(OOCH)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Sc(OOCH)3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2I2O11 by Materials Project

S2O11I2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four S2O11I2 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.27 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.76 Å. 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 water-like geometry to two I5+ atoms. There is one shorter (1.94 Å) and one longer (2.05 Å) O–I bond length. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.77 Å. In the tenth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.06 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbAsAuF9 by Materials Project

AuSbF6AsF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trifluoroarsine molecules and four AuSbF6 clusters. In each AuSbF6 cluster, Au1+ is bonded in a 1-coordinate geometry to one F1- atom. The Au–F bond length is 2.17 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Au1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgAs(S2N3)2 by Materials Project

FeAgAs(N3S2)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Fe3+ is bonded in a 4-coordinate geometry to four equivalent N+0.33- atoms. All Fe–N bond lengths are 1.81 Å. Ag2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.55 Å. As5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All As–S bond lengths are 2.20 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Fe3+, one N+0.33-, and one S2- atom. The N–N bond length is 1.34 Å. The N–S bond length is 2.52 Å. In the second N+0.33- site, N+0.33- is bonded in a water-like geometry to two equivalent N+0.33- atoms. S2- is bonded in a 3-coordinate geometry to one Ag2+, one As5+, and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Hg2OCl ribbons oriented in the (1, 0, 1) direction. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.05 Å. Both Hg–Cl bond lengths are 3.01 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. Cl1- is bonded in a 1-coordinate geometry to two Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrSi4(NO)4 by Materials Project

BaSrSi4(NO)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ba–N bond length is 3.15 Å. There are a spread of Ba–O bond distances ranging from 2.55–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Ba–N bond length is 2.96 Å. There are a spread of Ba–O bond distances ranging from 2.56–2.94 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Sr–N bond length is 2.98 Å. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.65 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.75 Å) and two longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.61 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. The Si–O bond length is 1.65 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. All Si–N bond lengths are 1.77 Å. The Si–O bond length is 1.61 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. The Si–O bond length is 1.61 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. The Si–O bond length is 1.65 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. The Si–O bond length is 1.61 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. The Si–O bond length is 1.65 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li3(NiN)4 by Materials Project

Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. In the second Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.65 Å) and one longer (2.71 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent N atoms. All Sr–N bond lengths are 2.82 Å. Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Ni–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to four Sr and two equivalent Ni atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second N site, N is bonded to three Li, one Sr, and two equivalent Ni atoms to form distorted corner-sharing NSrLi3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(HO)2 by Materials Project

Sr(OH)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.54 Å. There are a spread of Sr–O bond distances ranging from 2.54–2.66 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4Si8H16O28F by Materials Project

(KCa4Si8(H4O7)4)2F2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrofluoric acid molecules and one KCa4Si8(H4O7)4 framework. In the KCa4Si8(H4O7)4 framework, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.71 Å. Ca2+ is bonded in a 2-coordinate geometry to two equivalent H1+ and four O2- atoms. Both Ca–H bond lengths are 2.42 Å. There are two shorter (2.19 Å) and two longer (2.60 Å) Ca–O bond lengths. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.92 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. The H–H bond length is 0.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H4 by Materials Project

B5H4 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen B5H4 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one B and one H atom. The B–B bond length is 1.60 Å. The B–H bond length is 1.18 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.60–1.96 Å. In the third B site, B is bonded in a 1-coordinate geometry to four B atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) B–B bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to two B and one H atom. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to two B and two H atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B atom. In the second H site, H is bonded in a single-bond geometry to one B atom. In the third H site, H is bonded in a single-bond geometry to one B atom. In the fourth H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoP4H10O17 by Materials Project

K2CoP4H10O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.85 Å. There are a spread of K–O bond distances ranging from 2.74–2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.19 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.11–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten 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 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(ClO2)3 by Materials Project

V(O2Cl)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two V(O2Cl)3 sheets oriented in the (0, 0, 1) direction. V is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.52 Å. There are three 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 1.56 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.81 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a square co-planar geometry to four O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one V and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2O by Materials Project

H2O crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of two H2O ribbons oriented in the (0, 0, 1) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 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. O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl2P2H4O11 by Materials Project

KAl2P2H4O11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to one H and nine O atoms. The K–H bond length is 2.74 Å. There are a spread of K–O bond distances ranging from 2.53–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Al–O bond distances ranging from 1.80–1.89 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four 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 0.97 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. In the third 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 fourth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Al, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Al atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Al and two H atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Ge3B(HO3)4 by Materials Project

Na4Al3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Al3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ga3Ge3B(HO3)4 by Materials Project

Na4Ga3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Ga3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc12I25 by Materials Project

Sc12I25 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sc12I25 sheet oriented in the (1, -1, 1) direction. there are twelve inequivalent Sc+2.08+ sites. In the first Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the second Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–3.00 Å. In the third Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.97 Å. In the fourth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.98 Å. In the fifth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.96 Å. In the sixth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.87–2.98 Å. In the seventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.97 Å. In the eighth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.90–3.00 Å. In the ninth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.98 Å. In the tenth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.91–2.99 Å. In the eleventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.95–2.98 Å. In the twelfth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–2.96 Å. There are twenty-five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the tenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixteenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms.

36 MATERIALS SCIENCE↗