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DOE OSTI2020

Materials Data on NbCoTe2 by Materials Project

NbCoTe2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbCoTe2 sheet oriented in the (0, 0, 1) direction. Nb2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.82–3.03 Å. Co2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Co–Te bond distances ranging from 2.54–2.61 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Nb2+ and two equivalent Co2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN(OF2)3 by Materials Project

ReOF6NO2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydroxylamine, n-hydroxy- molecules and eight ReOF6 clusters. In each ReOF6 cluster, Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.92–1.97 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(Mo6S7)8 by Materials Project

K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.70 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.92 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.97 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.44–3.11 Å. In the seventh Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.47 Å. In the eighth Mo site, Mo is bonded to four S atoms to form distorted corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second S site, S is bonded in a 6-coordinate geometry to two K and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to two equivalent K and three Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the eighth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Mo atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Mo atoms. In the eleventh S site, S is bonded in a 4-coordinate geometry to one K and three equivalent Mo atoms. In the twelfth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te40Rh31 by Materials Project

Rh31Te40 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-one inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.64–2.81 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.78–3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.94 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.88 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Rh bond distances ranging from 2.71–3.24 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.75 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 3.06 Å. There are a spread of Rh–Te bond distances ranging from 2.70–2.80 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.93 Å. There are a spread of Rh–Te bond distances ranging from 2.62–3.18 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 3.04 Å. There are a spread of Rh–Te bond distances ranging from 2.53–2.60 Å. In the eighth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.67–2.75 Å. In the ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.86 Å. There are a spread of Rh–Te bond distances ranging from 2.61–2.88 Å. In the tenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. The Rh–Rh bond length is 2.92 Å. There are a spread of Rh–Te bond distances ranging from 2.67–3.16 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. The Rh–Rh bond length is 2.85 Å. There are a spread of Rh–Te bond distances ranging from 2.58–2.71 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Rh and three Te atoms. The Rh–Rh bond length is 2.68 Å. There are a spread of Rh–Te bond distances ranging from 2.52–2.61 Å. In the thirteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.55–2.82 Å. In the fourteenth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.95 Å. In the fifteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.77 Å. In the sixteenth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.65–3.05 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.02 Å. There are a spread of Rh–Te bond distances ranging from 2.54–2.70 Å. In the eighteenth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.84 Å. In the nineteenth Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. There are one shorter (2.98 Å) and one longer (3.02 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.59–3.33 Å. In the twentieth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to two Rh and four Te atoms. The Rh–Rh bond length is 3.05 Å. There are a spread of Rh–Te bond distances ranging from 2.56–2.71 Å. In the twenty-first Rh site, Rh is bonded in a 4-coordinate geometry to three Rh and five Te atoms. The Rh–Rh bond length is 2.90 Å. There are a spread of Rh–Te bond distances ranging from 2.57–3.30 Å. In the twenty-second Rh site, Rh is bonded in a 4-coordinate geometry to two Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–3.12 Å. In the twenty-third Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.66–3.03 Å. In the twenty-fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.75 Å. In the twenty-fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.60–2.81 Å. In the twenty-sixth Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.75 Å. In the twenty-seventh Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.68 Å. In the twenty-eighth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.62–2.82 Å. In the twenty-ninth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.63–3.27 Å. In the thirtieth Rh site, Rh is bonded in a 7-coordinate geometry to one Rh and six Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–3.18 Å. In the thirty-first Rh site, Rh is bonded in a 7-coordinate geometry to three Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.59–2.74 Å. There are forty inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fifth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh and one Te atom. The Te–Te bond length is 3.14 Å. In the eighth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the ninth Te site, Te is bonded in a 6-coordinate geometry to four Rh and two Te atoms. The Te–Te bond length is 3.16 Å. In the tenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eleventh Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 3.08 Å. In the twelfth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fourteenth Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to three Rh and one Te atom. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the seventeenth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the eighteenth Te site, Te is bonded in a 5-coordinate geometry to five Rh and one Te atom. In the nineteenth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twentieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the twenty-third Te site, Te is bonded in a 3-coordinate geometry to four Rh atoms. In the twenty-fourth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh and one Te atom. The Te–Te bond length is 2.98 Å. In the twenty-seventh Te site, Te is bonded in a 6-coordinate geometry to six Rh atoms. In the twenty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the twenty-ninth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirtieth Te site, Te is bonded in a 2-coordinate geometry to two Rh and one Te atom. In the thirty-first Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-second Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the thirty-third Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the thirty-fourth Te site, Te is bonded in a distorted tetrahedral geometry to four Rh atoms. In the thirty-fifth Te site, Te is bonded in a distorted pentagonal planar geometry to five Rh atoms. In the thirty-sixth Te site, Te is bonded in a 2-coordinate geometry to three Rh atoms. In the thirty-seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-eighth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the thirty-ninth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the fortieth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlH24(ClO2)6 by Materials Project

(Na3H19O11)2(TlCl6)2(H2)4H2O2 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, one water molecule, one Na3H19O11 cluster, and one TlCl6 cluster. In the Na3H19O11 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. There are nineteen 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the TlCl6 cluster, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BIr)2 by Materials Project

Sr(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.10 Å) and four longer (3.36 Å) Sr–Ir bond lengths. There are two shorter (3.09 Å) and four longer (3.18 Å) Sr–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.17 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12(NO7)2 by Materials Project

UH4(NO5)2(H2O)4 is alpha Pu-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of sixteen water molecules and four UH4(NO5)2 clusters. In each UH4(NO5)2 cluster, U6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.57 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one U6+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BRh)2 by Materials Project

Sr(RhB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.09 Å) and four longer (3.34 Å) Sr–Rh bond lengths. There are two shorter (3.11 Å) and four longer (3.17 Å) Sr–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH18C2N8(OF3)2 by Materials Project

(CN4H7)2SiF6(H2O)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, two water molecules, and one SiF6 cluster. In the SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.72 Å) and two longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6CuO4 by Materials Project

Na6CuO4 is alpha Pu-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.80 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.83 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent CuO4 tetrahedra, corners with six NaO4 trigonal pyramids, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 trigonal pyramids and edges with two NaO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 8-coordinate geometry to seven Na1+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BRh)2 by Materials Project

CaRh2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ca–Rh bond lengths. There are two shorter (3.02 Å) and four longer (3.12 Å) Ca–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ca and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(BIr)2 by Materials Project

CeIr2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.07 Å) and four longer (3.32 Å) Ce–Ir bond lengths. There are two shorter (3.00 Å) and four longer (3.13 Å) Ce–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.19 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ce and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BIr)4 by Materials Project

Nd(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent B atoms. All Nd–B bond lengths are 2.93 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Ir, and one B atom. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(BIr)4 by Materials Project

La(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight equivalent Ir and twelve equivalent B atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) La–Ir bond lengths. There are a spread of La–B bond distances ranging from 2.94–3.47 Å. Ir is bonded in a 4-coordinate geometry to two equivalent La and four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to three equivalent La, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BIr)4 by Materials Project

Tb(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent B atoms. All Tb–B bond lengths are 2.90 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.10–2.18 Å. B is bonded in a 6-coordinate geometry to one Tb, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BIr)4 by Materials Project

Y(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent B atoms. All Y–B bond lengths are 2.90 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.10–2.18 Å. B is bonded in a 6-coordinate geometry to one Y, four equivalent Ir, and one B atom. The B–B bond length is 1.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH12C2(N3O2)2 by Materials Project

CrO4(CN3H6)2 is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cq4 molecules and four guanidinium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BIr)2 by Materials Project

Pr(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eight equivalent Ir and six equivalent B atoms. There are four shorter (3.09 Å) and four longer (3.32 Å) Pr–Ir bond lengths. There are two shorter (3.05 Å) and four longer (3.16 Å) Pr–B bond lengths. Ir is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent B atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Pr and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗