Materials Data on NiMo8P3 by Materials Project

Abstract

Mo8NiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo, three Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.62–3.20 Å. There are two shorter (2.82 Å) and one longer (2.84 Å) Mo–Ni bond lengths. There are one shorter (2.49 Å) and one longer (2.50 Å) Mo–P bond lengths. In the second Mo site, Mo is bonded in a 3-coordinate geometry to ten Mo, two equivalent Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.17 Å. There are one shorter (2.80 Å) and one longer (2.83 Å) Mo–Ni bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 3-coordinate geometry to ten Mo, two equivalent Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.60–3.18 Å. There are one shorter (2.79 Å) and one longer (2.83 Å) Mo–Ni bond lengths. There are one shorter (2.48 Å) and one longer (2.51 Å) Mo–P bond lengths. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to nine Mo, three Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.84–3.19 Å. All Mo–Ni bond lengths are 2.84 Å. Both Mo–P bond lengths are 2.48 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to eleven Mo, one Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.84–3.15 Å. The Mo–Ni bond length is 2.89 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Mo–P bond lengths. In the sixth Mo site, Mo is bonded in a 4-coordinate geometry to eleven Mo, one Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.86–3.16 Å. The Mo–Ni bond length is 2.90 Å. Both Mo–P bond lengths are 2.48 Å. In the seventh Mo site, Mo is bonded in a 3-coordinate geometry to five Mo and two P atoms. The Mo–Mo bond length is 2.53 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Mo–P bond lengths. In the eighth Mo site, Mo is bonded in a 3-coordinate geometry to eleven Mo, one Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.57–3.15 Å. The Mo–Ni bond length is 3.02 Å. There are one shorter (2.48 Å) and one longer (2.52 Å) Mo–P bond lengths. In the ninth Mo site, Mo is bonded in a 3-coordinate geometry to five Mo and two P atoms. The Mo–Mo bond length is 2.56 Å. There are one shorter (2.47 Å) and one longer (2.51 Å) Mo–P bond lengths. In the tenth Mo site, Mo is bonded in a 3-coordinate geometry to five Mo and two P atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Mo–P bond lengths. In the eleventh Mo site, Mo is bonded in a 3-coordinate geometry to eleven Mo, one Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.80–3.16 Å. The Mo–Ni bond length is 3.03 Å. There are one shorter (2.51 Å) and one longer (2.54 Å) Mo–P bond lengths. In the twelfth Mo site, Mo is bonded in a 3-coordinate geometry to eleven Mo, one Ni, and two P atoms. There are a spread of Mo–Mo bond distances ranging from 2.80–3.16 Å. The Mo–Ni bond length is 3.02 Å. There are one shorter (2.52 Å) and one longer (2.55 Å) Mo–P bond lengths. In the thirteenth Mo site, Mo is bonded in a 5-coordinate geometry to one Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.80 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.55 Å. In the fourteenth Mo site, Mo is bonded in a 5-coordinate geometry to two Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.82 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.54 Å. In the fifteenth Mo site, Mo is bonded in a 5-coordinate geometry to two Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.83 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.54 Å. In the sixteenth Mo site, Mo is bonded in a 5-coordinate geometry to one Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.78 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.52 Å. In the seventeenth Mo site, Mo is bonded in a 4-coordinate geometry to two Mo and four P atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Mo–P bond lengths. In the eighteenth Mo site, Mo is bonded in a 4-coordinate geometry to one Mo and four P atoms. There are a spread of Mo–P bond distances ranging from 2.47–2.50 Å. In the nineteenth Mo site, Mo is bonded in a 5-coordinate geometry to one Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.75 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.63 Å. In the twentieth Mo site, Mo is bonded in a 5-coordinate geometry to two Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.74 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.56 Å. In the twenty-first Mo site, Mo is bonded in a 5-coordinate geometry to one Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.72 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.61 Å. In the twenty-second Mo site, Mo is bonded in a 5-coordinate geometry to one Mo, one Ni, and four P atoms. The Mo–Ni bond length is 2.74 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.53 Å. In the twenty-third Mo site, Mo is bonded in a 4-coordinate geometry to two Mo and four P atoms. There are a spread of Mo–P bond distances ranging from 2.46–2.50 Å. In the twenty-fourth Mo site, Mo is bonded in a 4-coordinate geometry to two Mo and four P atoms. There are a spread of Mo–P bond distances ranging from 2.47–2.50 Å. In the twenty-fifth Mo site, Mo is bonded in a 4-coordinate geometry to five Mo, two equivalent Ni, and two P atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Mo–Ni bond lengths. There are one shorter (2.47 Å) and one longer (2.48 Å) Mo–P bond lengths. In the twenty-sixth Mo site, Mo is bonded in a 4-coordinate geometry to four Mo, two equivalent Ni, and three P atoms. Both Mo–Ni bond lengths are 2.76 Å. There are a spread of Mo–P bond distances ranging from 2.46–2.87 Å. In the twenty-seventh Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and two P atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Mo–P bond lengths. In the twenty-eighth Mo site, Mo is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.46 Å) and one longer (2.48 Å) Mo–P bond lengths. In the twenty-ninth Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and two P atoms. Both Mo–P bond lengths are 2.47 Å. In the thirtieth Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and two P atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Mo–P bond lengths. In the thirty-first Mo site, Mo is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.46 Å) and one longer (2.53 Å) Mo–P bond lengths. In the thirty-second Mo site, Mo is bonded in a 2-coordinate geometry to four Mo and two P atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Mo–P bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to nine Mo and two P atoms. Both Ni–P bond lengths are 2.32 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to eight Mo and two P atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to five Mo and two P atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Ni–P bond lengths. There are twelve inequivalent P sites. In the first P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the second P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the third P site, P is bonded in a 1-coordinate geometry to eight Mo and one Ni atom. In the fourth P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Mo atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Mo atoms. In the seventh P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the eighth P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the ninth P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the tenth P site, P is bonded in a 1-coordinate geometry to seven Mo and one Ni atom. In the eleventh P site, P is bonded in a 8-coordinate geometry to eight Mo atoms. In the twelfth P site, P is bonded in a 8-coordinate geometry to eight Mo atoms.